tridec-2-ynyl 3-cyclopentylpropanoate

C21H36O2 — CID 530615

IUPACtridec-2-ynyl 3-cyclopentylpropanoate
SMILESCCCCCCCCCCC#CCOC(=O)CCC1CCCC1
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-23-21(22)18-17-20-15-12-13-16-20/h20H,2-10,12-13,15-19H2,1H3
InChIKeyNCWPOQRAVJVACR-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.03
Rot. Bonds12

About tridec-2-ynyl 3-cyclopentylpropanoate

tridec-2-ynyl 3-cyclopentylpropanoate (PubChem CID 530615) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is tridec-2-ynyl 3-cyclopentylpropanoate.

Molecular Properties

Compound Nametridec-2-ynyl 3-cyclopentylpropanoate
PubChem CID530615
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Nametridec-2-ynyl 3-cyclopentylpropanoate
SMILESCCCCCCCCCCC#CCOC(=O)CCC1CCCC1
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-23-21(22)18-17-20-15-12-13-16-20/h20H,2-10,12-13,15-19H2,1H3
InChIKeyNCWPOQRAVJVACR-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridec-2-ynyl 3-cyclopentylpropanoate?
The IUPAC name of tridec-2-ynyl 3-cyclopentylpropanoate (CID 530615) is tridec-2-ynyl 3-cyclopentylpropanoate.
What is the SMILES notation for tridec-2-ynyl 3-cyclopentylpropanoate?
The canonical SMILES for tridec-2-ynyl 3-cyclopentylpropanoate is CCCCCCCCCCC#CCOC(=O)CCC1CCCC1.
What is the InChIKey of tridec-2-ynyl 3-cyclopentylpropanoate?
The InChIKey is NCWPOQRAVJVACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-23-21(22)18-17-20-15-12-13-16-20/h20H,2-10,12-13,15-19H2,1H3.
What are the key properties of tridec-2-ynyl 3-cyclopentylpropanoate?
tridec-2-ynyl 3-cyclopentylpropanoate has a molecular weight of 320.52 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-2-ynyl 3-cyclopentylpropanoate is sourced from PubChem (CID 530615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).