ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate

C15H26O2 — CID 67129688

IUPACethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate
SMILESC=C1CC[C@@H](CC(=O)OCC)[C@@H]1CCCCC
InChIInChI=1S/C15H26O2/c1-4-6-7-8-14-12(3)9-10-13(14)11-15(16)17-5-2/h13-14H,3-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyJPDVHHXZISVKCW-UONOGXRCSA-N
MW238.37 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate

ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate (PubChem CID 67129688) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate
PubChem CID67129688
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate
SMILESC=C1CC[C@@H](CC(=O)OCC)[C@@H]1CCCCC
InChIInChI=1S/C15H26O2/c1-4-6-7-8-14-12(3)9-10-13(14)11-15(16)17-5-2/h13-14H,3-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyJPDVHHXZISVKCW-UONOGXRCSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate 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 ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate (CID 67129688) is ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate is C=C1CC[C@@H](CC(=O)OCC)[C@@H]1CCCCC.
What is the InChIKey of ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate?
The InChIKey is JPDVHHXZISVKCW-UONOGXRCSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-6-7-8-14-12(3)9-10-13(14)11-15(16)17-5-2/h13-14H,3-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate?
ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate has a molecular weight of 238.37 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S)-3-methylidene-2-pentylcyclopentyl]acetate is sourced from PubChem (CID 67129688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).