2-hydroxy-6-(12-oxoheptadecyl)benzoic acid

C24H38O4 — CID 146683504

IUPAC2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
SMILESCCCCCC(=O)CCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-11-17-21(25)18-13-10-8-6-4-5-7-9-12-15-20-16-14-19-22(26)23(20)24(27)28/h14,16,19,26H,2-13,15,17-18H2,1H3,(H,27,28)
InChIKeyIBKXHMGYBRVLSQ-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.68
Rot. Bonds17

About 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid

2-hydroxy-6-(12-oxoheptadecyl)benzoic acid (PubChem CID 146683504) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
PubChem CID146683504
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
SMILESCCCCCC(=O)CCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-11-17-21(25)18-13-10-8-6-4-5-7-9-12-15-20-16-14-19-22(26)23(20)24(27)28/h14,16,19,26H,2-13,15,17-18H2,1H3,(H,27,28)
InChIKeyIBKXHMGYBRVLSQ-UHFFFAOYSA-N
XLogP6.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
sodium 2-carboxy-3-tetradecylphenolate
CID 101311322
2-decyl-6-methoxybenzoic acid
CID 20757679
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
carbonic acid;bis(2-nonylphenol)
CID 69221300

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid?
The IUPAC name of 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid (CID 146683504) is 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid?
The canonical SMILES for 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid is CCCCCC(=O)CCCCCCCCCCCc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid?
The InChIKey is IBKXHMGYBRVLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-11-17-21(25)18-13-10-8-6-4-5-7-9-12-15-20-16-14-19-22(26)23(20)24(27)28/h14,16,19,26H,2-13,15,17-18H2,1H3,(H,27,28).
What are the key properties of 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid?
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.68, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid is sourced from PubChem (CID 146683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).