ethyl 2-acetyltridec-12-enoate

C17H30O3 — CID 15643676

IUPACethyl 2-acetyltridec-12-enoate
SMILESC=CCCCCCCCCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H30O3/c1-4-6-7-8-9-10-11-12-13-14-16(15(3)18)17(19)20-5-2/h4,16H,1,5-14H2,2-3H3
InChIKeyZDYGZWPGGILVST-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.45
Rot. Bonds13

About ethyl 2-acetyltridec-12-enoate

ethyl 2-acetyltridec-12-enoate (PubChem CID 15643676) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl 2-acetyltridec-12-enoate.

Molecular Properties

Compound Nameethyl 2-acetyltridec-12-enoate
PubChem CID15643676
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl 2-acetyltridec-12-enoate
SMILESC=CCCCCCCCCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H30O3/c1-4-6-7-8-9-10-11-12-13-14-16(15(3)18)17(19)20-5-2/h4,16H,1,5-14H2,2-3H3
InChIKeyZDYGZWPGGILVST-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyltridec-12-enoate?
The IUPAC name of ethyl 2-acetyltridec-12-enoate (CID 15643676) is ethyl 2-acetyltridec-12-enoate.
What is the SMILES notation for ethyl 2-acetyltridec-12-enoate?
The canonical SMILES for ethyl 2-acetyltridec-12-enoate is C=CCCCCCCCCCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyltridec-12-enoate?
The InChIKey is ZDYGZWPGGILVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-6-7-8-9-10-11-12-13-14-16(15(3)18)17(19)20-5-2/h4,16H,1,5-14H2,2-3H3.
What are the key properties of ethyl 2-acetyltridec-12-enoate?
ethyl 2-acetyltridec-12-enoate has a molecular weight of 282.42 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyltridec-12-enoate is sourced from PubChem (CID 15643676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).