ethyl tridec-12-enoate

C15H28O2 — CID 14204047

IUPACethyl tridec-12-enoate
SMILESC=CCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3H,1,4-14H2,2H3
InChIKeyBDVRMUANGIXWHU-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.64
Rot. Bonds12

About ethyl tridec-12-enoate

ethyl tridec-12-enoate (PubChem CID 14204047) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is ethyl tridec-12-enoate.

Molecular Properties

Compound Nameethyl tridec-12-enoate
PubChem CID14204047
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameethyl tridec-12-enoate
SMILESC=CCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3H,1,4-14H2,2H3
InChIKeyBDVRMUANGIXWHU-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.64
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 tridec-12-enoate?
The IUPAC name of ethyl tridec-12-enoate (CID 14204047) is ethyl tridec-12-enoate.
What is the SMILES notation for ethyl tridec-12-enoate?
The canonical SMILES for ethyl tridec-12-enoate is C=CCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl tridec-12-enoate?
The InChIKey is BDVRMUANGIXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3H,1,4-14H2,2H3.
What are the key properties of ethyl tridec-12-enoate?
ethyl tridec-12-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl tridec-12-enoate is sourced from PubChem (CID 14204047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).