2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate

C13H20O3 — CID 139984006

IUPAC2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate
SMILESC=CCC1(CCOC(C)=O)C(=O)CCC1C
InChIInChI=1S/C13H20O3/c1-4-7-13(8-9-16-11(3)14)10(2)5-6-12(13)15/h4,10H,1,5-9H2,2-3H3
InChIKeyGXWSTUIIEDIZKR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds5

About 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate

2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate (PubChem CID 139984006) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate.

Molecular Properties

Compound Name2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate
PubChem CID139984006
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate
SMILESC=CCC1(CCOC(C)=O)C(=O)CCC1C
InChIInChI=1S/C13H20O3/c1-4-7-13(8-9-16-11(3)14)10(2)5-6-12(13)15/h4,10H,1,5-9H2,2-3H3
InChIKeyGXWSTUIIEDIZKR-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324
(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
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14311118
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 102444866
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
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
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate?
The IUPAC name of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate (CID 139984006) is 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate.
What is the SMILES notation for 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate?
The canonical SMILES for 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate is C=CCC1(CCOC(C)=O)C(=O)CCC1C.
What is the InChIKey of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate?
The InChIKey is GXWSTUIIEDIZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-7-13(8-9-16-11(3)14)10(2)5-6-12(13)15/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate?
2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl acetate is sourced from PubChem (CID 139984006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).