2,3-diheptyl-4-hydroxybenzoic acid

C21H34O3 — CID 69402262

IUPAC2,3-diheptyl-4-hydroxybenzoic acid
SMILESCCCCCCCc1c(O)ccc(C(=O)O)c1CCCCCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)20(22)16-15-19(17)21(23)24/h15-16,22H,3-14H2,1-2H3,(H,23,24)
InChIKeyRTMXCHQBGBSLMJ-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.12
Rot. Bonds13

About 2,3-diheptyl-4-hydroxybenzoic acid

2,3-diheptyl-4-hydroxybenzoic acid (PubChem CID 69402262) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2,3-diheptyl-4-hydroxybenzoic acid.

Molecular Properties

Compound Name2,3-diheptyl-4-hydroxybenzoic acid
PubChem CID69402262
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2,3-diheptyl-4-hydroxybenzoic acid
SMILESCCCCCCCc1c(O)ccc(C(=O)O)c1CCCCCCC
InChIInChI=1S/C21H34O3/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)20(22)16-15-19(17)21(23)24/h15-16,22H,3-14H2,1-2H3,(H,23,24)
InChIKeyRTMXCHQBGBSLMJ-UHFFFAOYSA-N
XLogP6.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
2,3-dihexylbenzene-1,4-diol
CID 69329716
3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
CID 88605022
3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
CID 88604998
3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
CID 70358620
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783

Frequently Asked Questions

What is the IUPAC name of 2,3-diheptyl-4-hydroxybenzoic acid?
The IUPAC name of 2,3-diheptyl-4-hydroxybenzoic acid (CID 69402262) is 2,3-diheptyl-4-hydroxybenzoic acid.
What is the SMILES notation for 2,3-diheptyl-4-hydroxybenzoic acid?
The canonical SMILES for 2,3-diheptyl-4-hydroxybenzoic acid is CCCCCCCc1c(O)ccc(C(=O)O)c1CCCCCCC.
What is the InChIKey of 2,3-diheptyl-4-hydroxybenzoic acid?
The InChIKey is RTMXCHQBGBSLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)20(22)16-15-19(17)21(23)24/h15-16,22H,3-14H2,1-2H3,(H,23,24).
What are the key properties of 2,3-diheptyl-4-hydroxybenzoic acid?
2,3-diheptyl-4-hydroxybenzoic acid has a molecular weight of 334.50 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diheptyl-4-hydroxybenzoic acid is sourced from PubChem (CID 69402262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).