8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate

C18H29O3- — CID 126961123

IUPAC8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1
InChIKeyBZXZFDKIRZBJEP-JMTMCXQRSA-M
MW293.43 g/mol
LogP3.42
Rot. Bonds11

About 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate

8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate (PubChem CID 126961123) has the molecular formula C18H29O3- and a molecular weight of 293.43 g/mol. Its IUPAC name is 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate.

Molecular Properties

Compound Name8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate
PubChem CID126961123
Molecular FormulaC18H29O3-
Molecular Weight293.43 g/mol
Exact Mass293.21
IUPAC Name8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1
InChIKeyBZXZFDKIRZBJEP-JMTMCXQRSA-M
XLogP3.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
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

(-)-Methyl jasmonate
CID 5281929
Jasmonic Acid
CID 5281166
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
12-Oxo-phytodienoic acid
CID 5280411
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
(+)-7-iso-Jasmonic acid
CID 7251183
Methyl epijasmonate
CID 10751624
9s,13r-12-Oxophytodienoic Acid
CID 14037063
Methyl (+)-7-isojasmonate
CID 6427970

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
The IUPAC name of 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate (CID 126961123) is 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate.
What is the SMILES notation for 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
The canonical SMILES for 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)[O-].
What is the InChIKey of 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
The InChIKey is BZXZFDKIRZBJEP-JMTMCXQRSA-M. The full InChI is InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1.
What are the key properties of 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate?
8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate has a molecular weight of 293.43 g/mol, XLogP of 3.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoate is sourced from PubChem (CID 126961123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).