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

C19H34O2 — CID 21116634

IUPACmethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
SMILESCOC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1
InChIInChI=1S/C19H34O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h12,15,18H,2-11,13-14,16-17H2,1H3/t18-/m1/s1
InChIKeyPEZOXKYCEXAUDW-GOSISDBHSA-N
MW294.48 g/mol
LogP5.81
Rot. Bonds13

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

methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate (PubChem CID 21116634) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate.

Molecular Properties

Compound Namemethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
PubChem CID21116634
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate
SMILESCOC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1
InChIInChI=1S/C19H34O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h12,15,18H,2-11,13-14,16-17H2,1H3/t18-/m1/s1
InChIKeyPEZOXKYCEXAUDW-GOSISDBHSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.81
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 methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
The IUPAC name of methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate (CID 21116634) is methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate.
What is the SMILES notation for methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
The canonical SMILES for methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate is COC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1.
What is the InChIKey of methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
The InChIKey is PEZOXKYCEXAUDW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H34O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h12,15,18H,2-11,13-14,16-17H2,1H3/t18-/m1/s1.
What are the key properties of methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate?
methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate has a molecular weight of 294.48 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-[(1S)-cyclopent-2-en-1-yl]tridecanoate is sourced from PubChem (CID 21116634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).