4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid

C18H32O4 — CID 57176099

IUPAC4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
SMILESCCCCCC(O)C=C[C@@H]1CCC[C@](O)(CCCC(=O)O)C1
InChIInChI=1S/C18H32O4/c1-2-3-4-8-16(19)11-10-15-7-5-12-18(22,14-15)13-6-9-17(20)21/h10-11,15-16,19,22H,2-9,12-14H2,1H3,(H,20,21)/t15-,16?,18-/m0/s1
InChIKeyQFCVPPANICHFQZ-SPQDMEGHSA-N
MW312.45 g/mol
LogP3.66
Rot. Bonds10

About 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid

4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid (PubChem CID 57176099) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
PubChem CID57176099
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
SMILESCCCCCC(O)C=C[C@@H]1CCC[C@](O)(CCCC(=O)O)C1
InChIInChI=1S/C18H32O4/c1-2-3-4-8-16(19)11-10-15-7-5-12-18(22,14-15)13-6-9-17(20)21/h10-11,15-16,19,22H,2-9,12-14H2,1H3,(H,20,21)/t15-,16?,18-/m0/s1
InChIKeyQFCVPPANICHFQZ-SPQDMEGHSA-N
XLogP3.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57003370
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 101014594
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014577
2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
CID 101014583
2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetate
CID 172675778
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
CID 91931210
2-[(1R,3R)-1-hydroxy-3-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
CID 101014584
2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]cyclohexyl]-N,N-dimethylacetamide
CID 10090758
sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
CID 101014570
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid?
The IUPAC name of 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid (CID 57176099) is 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid.
What is the SMILES notation for 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid?
The canonical SMILES for 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid is CCCCCC(O)C=C[C@@H]1CCC[C@](O)(CCCC(=O)O)C1.
What is the InChIKey of 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid?
The InChIKey is QFCVPPANICHFQZ-SPQDMEGHSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-8-16(19)11-10-15-7-5-12-18(22,14-15)13-6-9-17(20)21/h10-11,15-16,19,22H,2-9,12-14H2,1H3,(H,20,21)/t15-,16?,18-/m0/s1.
What are the key properties of 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid?
4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid has a molecular weight of 312.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid is sourced from PubChem (CID 57176099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).