methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate

C15H24O3 — CID 10753324

IUPACmethyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate
SMILESCC/C=C\C[C@H]1C(=O)CC[C@@H]1CCCC(=O)OC
InChIInChI=1S/C15H24O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h4-5,12-13H,3,6-11H2,1-2H3/b5-4-/t12-,13+/m0/s1
InChIKeyNFKJKGVJZFWDKI-OEFFGFFESA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds7

About methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate

methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate (PubChem CID 10753324) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate
PubChem CID10753324
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate
SMILESCC/C=C\C[C@H]1C(=O)CC[C@@H]1CCCC(=O)OC
InChIInChI=1S/C15H24O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h4-5,12-13H,3,6-11H2,1-2H3/b5-4-/t12-,13+/m0/s1
InChIKeyNFKJKGVJZFWDKI-OEFFGFFESA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate?
The IUPAC name of methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate (CID 10753324) is methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate?
The canonical SMILES for methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate is CC/C=C\C[C@H]1C(=O)CC[C@@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate?
The InChIKey is NFKJKGVJZFWDKI-OEFFGFFESA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h4-5,12-13H,3,6-11H2,1-2H3/b5-4-/t12-,13+/m0/s1.
What are the key properties of methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate?
methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoate is sourced from PubChem (CID 10753324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).