methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene

C13H22O3 — CID 144568929

IUPACmethyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene
SMILESC/C=C\CC.COC(=O)C[C@H]1CCC(=O)C1
InChIInChI=1S/C8H12O3.C5H10/c1-11-8(10)5-6-2-3-7(9)4-6;1-3-5-4-2/h6H,2-5H2,1H3;3,5H,4H2,1-2H3/b;5-3-/t6-;/m0./s1
InChIKeyBPMLJHJLEUNHGK-JRORSJHPSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene

methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene (PubChem CID 144568929) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene.

Molecular Properties

Compound Namemethyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene
PubChem CID144568929
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene
SMILESC/C=C\CC.COC(=O)C[C@H]1CCC(=O)C1
InChIInChI=1S/C8H12O3.C5H10/c1-11-8(10)5-6-2-3-7(9)4-6;1-3-5-4-2/h6H,2-5H2,1H3;3,5H,4H2,1-2H3/b;5-3-/t6-;/m0./s1
InChIKeyBPMLJHJLEUNHGK-JRORSJHPSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene?
The IUPAC name of methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene (CID 144568929) is methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene.
What is the SMILES notation for methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene?
The canonical SMILES for methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene is C/C=C\CC.COC(=O)C[C@H]1CCC(=O)C1.
What is the InChIKey of methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene?
The InChIKey is BPMLJHJLEUNHGK-JRORSJHPSA-N. The full InChI is InChI=1S/C8H12O3.C5H10/c1-11-8(10)5-6-2-3-7(9)4-6;1-3-5-4-2/h6H,2-5H2,1H3;3,5H,4H2,1-2H3/b;5-3-/t6-;/m0./s1.
What are the key properties of methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene?
methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene has a molecular weight of 226.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-3-oxocyclopentyl]acetate;(Z)-pent-2-ene is sourced from PubChem (CID 144568929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).