8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

C18H28O3 — CID 14037063

IUPAC8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
InChIKeyPMTMAFAPLCGXGK-TTXFDSJOSA-N
MW292.42 g/mol
LogP4.53
Rot. Bonds11

About 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid (PubChem CID 14037063) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
PubChem CID14037063
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
InChIKeyPMTMAFAPLCGXGK-TTXFDSJOSA-N
XLogP4.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
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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Related Compounds

Jasmonic Acid
CID 5281166
Pga1
CID 5281912
Pgam
CID 5283042
12-Oxo-phytodienoic acid
CID 5280411
Chaulmoogric Acid
CID 441446
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
(+)-7-iso-Jasmonic acid
CID 7251183
8-iso-PGA1
CID 6473771
Pechueloic Acid
CID 24094149
Cyclocarboxypropyloleic acid
CID 105841
(9R,13R)-10,11-dihydro-12-oxo-15-phytoenoic acid
CID 5716902
12-Oxophytodienoic acid
CID 10334541

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid?
The IUPAC name of 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid (CID 14037063) is 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid.
What is the SMILES notation for 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid?
The canonical SMILES for 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid is CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O.
What is the InChIKey of 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid?
The InChIKey is PMTMAFAPLCGXGK-TTXFDSJOSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1.
What are the key properties of 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid?
8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid is sourced from PubChem (CID 14037063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).