2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid

C25H40O3 — CID 67602117

IUPAC2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(21-22)25(27)28/h9-10,19-21,26H,2-8,11-18H2,1H3,(H,27,28)/b10-9-
InChIKeySGVRERRXXXSLCJ-KTKRTIGZSA-N
MW388.59 g/mol
LogP7.67
Rot. Bonds17

About 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid

2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid (PubChem CID 67602117) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
PubChem CID67602117
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(21-22)25(27)28/h9-10,19-21,26H,2-8,11-18H2,1H3,(H,27,28)/b10-9-
InChIKeySGVRERRXXXSLCJ-KTKRTIGZSA-N
XLogP7.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
3-octadec-7-enylbenzoic acid
CID 142668812
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
2-hydroxy-5-[(10Z,13Z,16Z)-2-oxononadeca-10,13,16-trienyl]benzoic acid
CID 159571595
2-ethyl-4-heptylphenol
CID 58289223
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid (CID 67602117) is 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid is CCCCCCCC/C=C\CCCCCCCCc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid?
The InChIKey is SGVRERRXXXSLCJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(21-22)25(27)28/h9-10,19-21,26H,2-8,11-18H2,1H3,(H,27,28)/b10-9-.
What are the key properties of 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid?
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid has a molecular weight of 388.59 g/mol, XLogP of 7.67, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid is sourced from PubChem (CID 67602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).