3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid

C37H32O14 — CID 160925371

IUPAC3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid
SMILESC=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.C=C(O)c1ccccc1C(=O)O.CC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H8O5.3C9H8O3/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-6(10)7-3-2-4-8(5-7)9(11)12;1-6(10)7-4-2-3-5-8(7)9(11)12/h2-4,11H,1H2,(H,12,13)(H,14,15);2*2-5H,1H3,(H,11,12);2-5,10H,1H2,(H,11,12)
InChIKeySSOKVTGWVNDDTF-UHFFFAOYSA-N
MW700.65 g/mol
LogP6.70
Rot. Bonds9

About 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid

3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid (PubChem CID 160925371) has the molecular formula C37H32O14 and a molecular weight of 700.65 g/mol. Its IUPAC name is 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid.

Molecular Properties

Compound Name3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid
PubChem CID160925371
Molecular FormulaC37H32O14
Molecular Weight700.65 g/mol
Exact Mass700.18
IUPAC Name3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid
SMILESC=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.C=C(O)c1ccccc1C(=O)O.CC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H8O5.3C9H8O3/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-6(10)7-3-2-4-8(5-7)9(11)12;1-6(10)7-4-2-3-5-8(7)9(11)12/h2-4,11H,1H2,(H,12,13)(H,14,15);2*2-5H,1H3,(H,11,12);2-5,10H,1H2,(H,11,12)
InChIKeySSOKVTGWVNDDTF-UHFFFAOYSA-N
XLogP6.70
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.65
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetylphenyl)ethanone;1-(3-acetylphenyl)ethanone;1-(4-prop-1-en-2-ylphenyl)ethanone
CID 160569091
2-(1-hydroxyethenyl)benzoic acid
CID 157143248
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
4-acetyl(11C)benzoic acid
CID 11205952
2-(3-acetylphenyl)benzoic acid
CID 2756265
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
CID 123649222
ethane;1-phenylethanone;2,2,3,3-tetramethylbutane
CID 157312693

Frequently Asked Questions

What is the IUPAC name of 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid?
The IUPAC name of 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid (CID 160925371) is 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid.
What is the SMILES notation for 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid?
The canonical SMILES for 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid is C=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.C=C(O)c1ccccc1C(=O)O.CC(=O)c1ccc(C(=O)O)cc1.CC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid?
The InChIKey is SSOKVTGWVNDDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5.3C9H8O3/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15;1-6(10)7-2-4-8(5-3-7)9(11)12;1-6(10)7-3-2-4-8(5-7)9(11)12;1-6(10)7-4-2-3-5-8(7)9(11)12/h2-4,11H,1H2,(H,12,13)(H,14,15);2*2-5H,1H3,(H,11,12);2-5,10H,1H2,(H,11,12).
What are the key properties of 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid?
3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid has a molecular weight of 700.65 g/mol, XLogP of 6.70, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbenzoic acid;4-acetylbenzoic acid;5-(1-hydroxyethenyl)benzene-1,3-dicarboxylic acid;2-(1-hydroxyethenyl)benzoic acid is sourced from PubChem (CID 160925371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).