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835651-52-0 | 4-Penten-2-ol, 3-methylene-5-(2-methylphenyl)-, benzoate, (4E)-
CAS No: 835651-52-0 Catalog No: AG004ZAG MDL No:
Product Description
Catalog Number:
AG004ZAG
Chemical Name:
4-Penten-2-ol, 3-methylene-5-(2-methylphenyl)-, benzoate, (4E)-
CAS Number:
835651-52-0
Molecular Formula:
C20H22O3
Molecular Weight:
310.3869
IUPAC Name:
benzoic acid;3-methylidene-5-(2-methylphenyl)pent-4-en-2-ol
InChI:
InChI=1S/C13H16O.C7H6O2/c1-10(12(3)14)8-9-13-7-5-4-6-11(13)2;8-7(9)6-4-2-1-3-5-6/h4-9,12,14H,1H2,2-3H3;1-5H,(H,8,9)
InChI Key:
DETLWQWJPDFJKZ-UHFFFAOYSA-N
SMILES:
C=C(C(O)C)/C=C/c1ccccc1C.OC(=O)c1ccccc1
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.157g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.393g/mol
Monoisotopic Mass:
310.157g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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