3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid

C16H14O5 — CID 67076238

IUPAC3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESCC(=O)c1cccc(Cc2cccc(C(=O)O)c2O)c1O
InChIInChI=1S/C16H14O5/c1-9(17)12-6-2-4-10(14(12)18)8-11-5-3-7-13(15(11)19)16(20)21/h2-7,18-19H,8H2,1H3,(H,20,21)
InChIKeyWDIQYVLPSINWMV-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.59
Rot. Bonds4

About 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid

3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid (PubChem CID 67076238) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
PubChem CID67076238
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESCC(=O)c1cccc(Cc2cccc(C(=O)O)c2O)c1O
InChIInChI=1S/C16H14O5/c1-9(17)12-6-2-4-10(14(12)18)8-11-5-3-7-13(15(11)19)16(20)21/h2-7,18-19H,8H2,1H3,(H,20,21)
InChIKeyWDIQYVLPSINWMV-UHFFFAOYSA-N
XLogP2.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-2-hydroxybenzoic acid
CID 18681512
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
3-heptyl-2-hydroxybenzoic acid
CID 67845198
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
3-acetyl-2-hydroxybenzoic acid;3-carboxypropyl(trimethyl)azanium
CID 67506139
2-hydroxy-3-(2-methyl-2-phenylpropyl)benzoic acid
CID 67818345
2-hydroxy-3-prop-1-en-2-ylbenzoic acid
CID 11423898
3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
CID 70542552
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
ethyl acetate;3-ethyl-2-hydroxybenzoic acid;4-hydroxybenzoic acid
CID 174414438
(3-acetyl-2-hydroxyphenyl)azanium
CID 58330574
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid (CID 67076238) is 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid is CC(=O)c1cccc(Cc2cccc(C(=O)O)c2O)c1O.
What is the InChIKey of 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The InChIKey is WDIQYVLPSINWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-9(17)12-6-2-4-10(14(12)18)8-11-5-3-7-13(15(11)19)16(20)21/h2-7,18-19H,8H2,1H3,(H,20,21).
What are the key properties of 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid?
3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67076238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).