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101511-34-6 | Benzoic acid, 4-hydroxy-3-(3-methyl-2-buten-1-yl)-, methyl ester
CAS No: 101511-34-6 Catalog No: AG0004OG MDL No:
Product Description
Catalog Number:
AG0004OG
Chemical Name:
Benzoic acid, 4-hydroxy-3-(3-methyl-2-buten-1-yl)-, methyl ester
CAS Number:
101511-34-6
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
methyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate
InChI:
InChI=1S/C13H16O3/c1-9(2)4-5-10-8-11(13(15)16-3)6-7-12(10)14/h4,6-8,14H,5H2,1-3H3
InChI Key:
VTTIBUAIXVAPKR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)CC=C(C)C)O
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Benzoic acid derivatives from Piper species and their antiparasitic activity. | Journal of natural products 20080901 |
| Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum. | Journal of natural products 20041101 |
| 3,4-Dihydroxy-7,8-dihydro-beta-ionone 3-O-beta-D-glucopyranoside and other glycosidic constituents from apple leaves. | Natural product letters 20020401 |
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