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168032-02-8 | 1,3-Benzodioxole-4-carboxylic acid, 2-methyl-2-(3-methylbutyl)-
CAS No: 168032-02-8 Catalog No: AG001XQZ MDL No:
Product Description
Catalog Number:
AG001XQZ
Chemical Name:
1,3-Benzodioxole-4-carboxylic acid, 2-methyl-2-(3-methylbutyl)-
CAS Number:
168032-02-8
Molecular Formula:
C14H18O4
Molecular Weight:
250.2903
IUPAC Name:
2-methyl-2-(3-methylbutyl)-1,3-benzodioxole-4-carboxylic acid
InChI:
InChI=1S/C14H18O4/c1-9(2)7-8-14(3)17-11-6-4-5-10(13(15)16)12(11)18-14/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChI Key:
XVTILPSZIJNNJX-UHFFFAOYSA-N
SMILES:
CC(CCC1(C)Oc2c(O1)cccc2C(=O)O)C
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.294g/mol
Monoisotopic Mass:
250.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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