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

C19H34O4 — CID 101014583

IUPAC2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
SMILESCCCCCCCC[C@@H](O)/C=C/[C@@H]1CCC[C@@](O)(CC(=O)O)C1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-10-17(20)12-11-16-9-8-13-19(23,14-16)15-18(21)22/h11-12,16-17,20,23H,2-10,13-15H2,1H3,(H,21,22)/b12-11+/t16-,17+,19-/m0/s1
InChIKeyQNEJTGRWGKHBSE-OVYZDNIJSA-N
MW326.48 g/mol
LogP4.05
Rot. Bonds11

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

2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid (PubChem CID 101014583) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
PubChem CID101014583
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid
SMILESCCCCCCCC[C@@H](O)/C=C/[C@@H]1CCC[C@@](O)(CC(=O)O)C1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-10-17(20)12-11-16-9-8-13-19(23,14-16)15-18(21)22/h11-12,16-17,20,23H,2-10,13-15H2,1H3,(H,21,22)/b12-11+/t16-,17+,19-/m0/s1
InChIKeyQNEJTGRWGKHBSE-OVYZDNIJSA-N
XLogP4.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.05
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,3S)-1-hydroxy-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 101014594
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyundec-1-enyl]cyclohexyl]acetate
CID 91931210
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-[(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
2-[3-(3-tert-butyl-10-dimethylsilyloxydec-1-enyl)-1-hydroxycyclohexyl]acetic acid
CID 173336517
sodium 2-[(1S,3S)-1-hydroxy-3-[(E,3R)-3-hydroxy-7-phenyloct-1-enyl]cyclohexyl]acetate
CID 101014570
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,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid (CID 101014583) is 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid is CCCCCCCC[C@@H](O)/C=C/[C@@H]1CCC[C@@](O)(CC(=O)O)C1.
What is the InChIKey of 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid?
The InChIKey is QNEJTGRWGKHBSE-OVYZDNIJSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-10-17(20)12-11-16-9-8-13-19(23,14-16)15-18(21)22/h11-12,16-17,20,23H,2-10,13-15H2,1H3,(H,21,22)/b12-11+/t16-,17+,19-/m0/s1.
What are the key properties of 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid?
2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid has a molecular weight of 326.48 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-1-hydroxy-3-[(E,3R)-3-hydroxyundec-1-enyl]cyclohexyl]acetic acid is sourced from PubChem (CID 101014583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).