ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate

C20H36O2 — CID 23615635

IUPACethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
SMILESCCOC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1
InChIInChI=1S/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3/t19-/m1/s1
InChIKeyFDGHZUQYDACRTA-LJQANCHMSA-N
MW308.51 g/mol
LogP6.20
Rot. Bonds14

About ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate

ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate (PubChem CID 23615635) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate.

Molecular Properties

Compound Nameethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
PubChem CID23615635
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
SMILESCCOC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1
InChIInChI=1S/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3/t19-/m1/s1
InChIKeyFDGHZUQYDACRTA-LJQANCHMSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.20
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
The IUPAC name of ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate (CID 23615635) is ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate.
What is the SMILES notation for ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
The canonical SMILES for ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate is CCOC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1.
What is the InChIKey of ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
The InChIKey is FDGHZUQYDACRTA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate has a molecular weight of 308.51 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate is sourced from PubChem (CID 23615635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).