2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid

C20H36O3 — CID 18595127

IUPAC2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h8,12,17-19,21H,2-7,9-11,13-16H2,1H3,(H,22,23)/b12-8+/t17-,18-,19?/m0/s1
InChIKeyOMSXEQUQRZBEAA-JHSMTLKUSA-N
MW324.51 g/mol
LogP5.33
Rot. Bonds13

About 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid

2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 18595127) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
PubChem CID18595127
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC[C@@H]1CCCCCC(O)C(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h8,12,17-19,21H,2-7,9-11,13-16H2,1H3,(H,22,23)/b12-8+/t17-,18-,19?/m0/s1
InChIKeyOMSXEQUQRZBEAA-JHSMTLKUSA-N
XLogP5.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid (CID 18595127) is 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid is CCCCCC/C=C/[C@H]1CCC[C@@H]1CCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is OMSXEQUQRZBEAA-JHSMTLKUSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-5-6-8-12-17-14-11-15-18(17)13-9-7-10-16-19(21)20(22)23/h8,12,17-19,21H,2-7,9-11,13-16H2,1H3,(H,22,23)/b12-8+/t17-,18-,19?/m0/s1.
What are the key properties of 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid?
2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 324.51 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 18595127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).