methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate

C15H24O3 — CID 134860923

IUPACmethyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate
SMILESC=CC[C@]1([C@@H](C)CC(=O)OC)CC(C)(C)CC1=O
InChIInChI=1S/C15H24O3/c1-6-7-15(11(2)8-13(17)18-5)10-14(3,4)9-12(15)16/h6,11H,1,7-10H2,2-5H3/t11-,15+/m0/s1
InChIKeyFVWFPLHNDJGZJW-XHDPSFHLSA-N
MW252.35 g/mol
LogP3.14
Rot. Bonds5

About methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate

methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate (PubChem CID 134860923) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate
PubChem CID134860923
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate
SMILESC=CC[C@]1([C@@H](C)CC(=O)OC)CC(C)(C)CC1=O
InChIInChI=1S/C15H24O3/c1-6-7-15(11(2)8-13(17)18-5)10-14(3,4)9-12(15)16/h6,11H,1,7-10H2,2-5H3/t11-,15+/m0/s1
InChIKeyFVWFPLHNDJGZJW-XHDPSFHLSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.14
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
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate?
The IUPAC name of methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate (CID 134860923) is methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate.
What is the SMILES notation for methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate?
The canonical SMILES for methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate is C=CC[C@]1([C@@H](C)CC(=O)OC)CC(C)(C)CC1=O.
What is the InChIKey of methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate?
The InChIKey is FVWFPLHNDJGZJW-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-7-15(11(2)8-13(17)18-5)10-14(3,4)9-12(15)16/h6,11H,1,7-10H2,2-5H3/t11-,15+/m0/s1.
What are the key properties of methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate?
methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate has a molecular weight of 252.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate is sourced from PubChem (CID 134860923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).