methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate

C17H28O3 — CID 14037076

IUPACmethyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)OC
InChIInChI=1S/C17H28O3/c1-3-4-6-10-15-14(12-13-16(15)18)9-7-5-8-11-17(19)20-2/h4,6,14-15H,3,5,7-13H2,1-2H3/b6-4-/t14-,15-/m0/s1
InChIKeyJVVKRRUQASADLV-SNPDBEFISA-N
MW280.41 g/mol
LogP4.06
Rot. Bonds9

About methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate

methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate (PubChem CID 14037076) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate
PubChem CID14037076
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)OC
InChIInChI=1S/C17H28O3/c1-3-4-6-10-15-14(12-13-16(15)18)9-7-5-8-11-17(19)20-2/h4,6,14-15H,3,5,7-13H2,1-2H3/b6-4-/t14-,15-/m0/s1
InChIKeyJVVKRRUQASADLV-SNPDBEFISA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.06
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
a Methyl jasmonate
CID 5319693
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Chaulmoogric acid ethyl ester
CID 23615635
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
Methyl epijasmonate
CID 10751624
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl (+)-7-isojasmonate
CID 6427970
Butyloctyl Oleate
CID 71587487
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate?
The IUPAC name of methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate (CID 14037076) is methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate.
What is the SMILES notation for methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate?
The canonical SMILES for methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)OC.
What is the InChIKey of methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate?
The InChIKey is JVVKRRUQASADLV-SNPDBEFISA-N. The full InChI is InChI=1S/C17H28O3/c1-3-4-6-10-15-14(12-13-16(15)18)9-7-5-8-11-17(19)20-2/h4,6,14-15H,3,5,7-13H2,1-2H3/b6-4-/t14-,15-/m0/s1.
What are the key properties of methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate?
methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate has a molecular weight of 280.41 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanoate is sourced from PubChem (CID 14037076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).