methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate

C13H20O3 — CID 91500588

IUPACmethyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
SMILESCCC=CCC1C(=O)CC[C@H]1CC(=O)OC
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyGEWDNTWNSAZUDX-VUWPPUDQSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds5

About methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate

methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate (PubChem CID 91500588) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
PubChem CID91500588
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
SMILESCCC=CCC1C(=O)CC[C@H]1CC(=O)OC
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyGEWDNTWNSAZUDX-VUWPPUDQSA-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

methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[2-(2,3-dibromopentyl)-3-oxocyclopentyl]acetate;methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 158002521
[2-(2-oxo-5-pent-2-enylcyclopentyl)acetyl] 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
CID 73407000
methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5,5,5-trifluoropent-2-enyl]cyclopentyl]acetate
CID 10707708
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
CID 155337012
methyl 2-[5-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]pentoxy]acetate
CID 10852466
methyl (2S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]butanoate
CID 14455498

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate (CID 91500588) is methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate is CCC=CCC1C(=O)CC[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate?
The InChIKey is GEWDNTWNSAZUDX-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate?
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]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 methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate is sourced from PubChem (CID 91500588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).