4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid

C25H36O4 — CID 142840938

IUPAC4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1CCC(=O)C(CCCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C25H36O4/c1-2-3-4-9-23(26)16-12-20-13-17-24(27)22(18-20)8-6-5-7-19-10-14-21(15-11-19)25(28)29/h10-12,14-16,20,22-23,26H,2-9,13,17-18H2,1H3,(H,28,29)/b16-12+/t20-,22?,23?/m1/s1
InChIKeyWTTTUDDWGCXQIH-SKJWYPQKSA-N
MW400.56 g/mol
LogP5.58
Rot. Bonds12

About 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid

4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid (PubChem CID 142840938) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid
PubChem CID142840938
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid
SMILESCCCCCC(O)/C=C/[C@@H]1CCC(=O)C(CCCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C25H36O4/c1-2-3-4-9-23(26)16-12-20-13-17-24(27)22(18-20)8-6-5-7-19-10-14-21(15-11-19)25(28)29/h10-12,14-16,20,22-23,26H,2-9,13,17-18H2,1H3,(H,28,29)/b16-12+/t20-,22?,23?/m1/s1
InChIKeyWTTTUDDWGCXQIH-SKJWYPQKSA-N
XLogP5.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid with MolForge

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Related Compounds

4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91264780
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid?
The IUPAC name of 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid (CID 142840938) is 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid.
What is the SMILES notation for 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid?
The canonical SMILES for 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid is CCCCCC(O)/C=C/[C@@H]1CCC(=O)C(CCCCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid?
The InChIKey is WTTTUDDWGCXQIH-SKJWYPQKSA-N. The full InChI is InChI=1S/C25H36O4/c1-2-3-4-9-23(26)16-12-20-13-17-24(27)22(18-20)8-6-5-7-19-10-14-21(15-11-19)25(28)29/h10-12,14-16,20,22-23,26H,2-9,13,17-18H2,1H3,(H,28,29)/b16-12+/t20-,22?,23?/m1/s1.
What are the key properties of 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid?
4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5R)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclohexyl]butyl]benzoic acid is sourced from PubChem (CID 142840938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).