2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid

C16H28O4 — CID 101014594

IUPAC2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)O)C1
InChIInChI=1S/C16H28O4/c1-2-3-4-7-14(17)9-8-13-6-5-10-16(20,11-13)12-15(18)19/h8-9,13-14,17,20H,2-7,10-12H2,1H3,(H,18,19)/b9-8+/t13-,14+,16+/m1/s1
InChIKeyWBWCYGPCAAUUOR-NEQSBKTGSA-N
MW284.40 g/mol
LogP2.88
Rot. Bonds8

About 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid

2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid (PubChem CID 101014594) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
PubChem CID101014594
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)O)C1
InChIInChI=1S/C16H28O4/c1-2-3-4-7-14(17)9-8-13-6-5-10-16(20,11-13)12-15(18)19/h8-9,13-14,17,20H,2-7,10-12H2,1H3,(H,18,19)/b9-8+/t13-,14+,16+/m1/s1
InChIKeyWBWCYGPCAAUUOR-NEQSBKTGSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.88
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

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
4-[(1R,3S)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57003370
4-[(1S,3R)-1-hydroxy-3-(3-hydroxyoct-1-enyl)cyclohexyl]butanoic acid
CID 57176099
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
2-[3-(3-tert-butyl-10-dimethylsilyloxydec-1-enyl)-1-hydroxycyclohexyl]acetic acid
CID 173336517
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074432
2-(1-hydroxy-3-propan-2-ylcyclohexyl)acetic acid
CID 83908321

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid (CID 101014594) is 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC[C@@](O)(CC(=O)O)C1.
What is the InChIKey of 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid?
The InChIKey is WBWCYGPCAAUUOR-NEQSBKTGSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-7-14(17)9-8-13-6-5-10-16(20,11-13)12-15(18)19/h8-9,13-14,17,20H,2-7,10-12H2,1H3,(H,18,19)/b9-8+/t13-,14+,16+/m1/s1.
What are the key properties of 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid?
2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid has a molecular weight of 284.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid is sourced from PubChem (CID 101014594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).