methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate

C11H16O3 — CID 15689885

IUPACmethyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
SMILESC=C[C@@H]1CCC(=O)[C@@]1(C)CC(=O)OC
InChIInChI=1S/C11H16O3/c1-4-8-5-6-9(12)11(8,2)7-10(13)14-3/h4,8H,1,5-7H2,2-3H3/t8-,11+/m1/s1
InChIKeyFJIDFXSXAYGYPL-KCJUWKMLSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate

methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate (PubChem CID 15689885) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
PubChem CID15689885
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
SMILESC=C[C@@H]1CCC(=O)[C@@]1(C)CC(=O)OC
InChIInChI=1S/C11H16O3/c1-4-8-5-6-9(12)11(8,2)7-10(13)14-3/h4,8H,1,5-7H2,2-3H3/t8-,11+/m1/s1
InChIKeyFJIDFXSXAYGYPL-KCJUWKMLSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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

2,5-Furandione, dihydro-3-(pentapropenyl)-
CID 5748778
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 10733626
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 14037073
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 14037076
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 14037079
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 102444866
(Z)-Methyl jasmonate
CID 6430765
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
methyl 2-[(1R)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420347
methyl 2-[(1S)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420348

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate (CID 15689885) is methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate is C=C[C@@H]1CCC(=O)[C@@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate?
The InChIKey is FJIDFXSXAYGYPL-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-8-5-6-9(12)11(8,2)7-10(13)14-3/h4,8H,1,5-7H2,2-3H3/t8-,11+/m1/s1.
What are the key properties of methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate?
methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate is sourced from PubChem (CID 15689885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).