2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate

C13H20O3 — CID 102013253

IUPAC2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate
SMILESC=C(C)[C@@]1(CCOC(C)=O)CC(=O)C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-9(2)13(5-6-16-11(4)14)8-12(15)7-10(13)3/h10H,1,5-8H2,2-4H3/t10-,13+/m0/s1
InChIKeyYBQUTNJGARTJRW-GXFFZTMASA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate

2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate (PubChem CID 102013253) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate
PubChem CID102013253
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate
SMILESC=C(C)[C@@]1(CCOC(C)=O)CC(=O)C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-9(2)13(5-6-16-11(4)14)8-12(15)7-10(13)3/h10H,1,5-8H2,2-4H3/t10-,13+/m0/s1
InChIKeyYBQUTNJGARTJRW-GXFFZTMASA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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

4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
CID 14682851
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl 2-[(1S,2S)-2-ethenyl-1-methyl-5-oxocyclopentyl]acetate
CID 15689885
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
Ethyl 2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 73820219
But-3-enyl 2-(1,2,2-trimethylcyclopentyl)propanoate
CID 129216291
Ethyl 2-(1-methyl-2-methylidenecyclopentyl)propanoate
CID 129216334
Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
methyl (3aR,5Z,9S,9aR)-3a,5-dimethyl-3-oxo-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 12169720

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate?
The IUPAC name of 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate (CID 102013253) is 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate.
What is the SMILES notation for 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate?
The canonical SMILES for 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate is C=C(C)[C@@]1(CCOC(C)=O)CC(=O)C[C@@H]1C.
What is the InChIKey of 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate?
The InChIKey is YBQUTNJGARTJRW-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)13(5-6-16-11(4)14)8-12(15)7-10(13)3/h10H,1,5-8H2,2-4H3/t10-,13+/m0/s1.
What are the key properties of 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate?
2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-methyl-4-oxo-1-prop-1-en-2-ylcyclopentyl]ethyl acetate is sourced from PubChem (CID 102013253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).