ethyl 2-acetyldodec-11-en-8-ynoate

C16H24O3 — CID 10967386

IUPACethyl 2-acetyldodec-11-en-8-ynoate
SMILESC=CCC#CCCCCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H24O3/c1-4-6-7-8-9-10-11-12-13-15(14(3)17)16(18)19-5-2/h4,15H,1,5-6,9-13H2,2-3H3
InChIKeyNMCKBAUVPPPQHF-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds9

About ethyl 2-acetyldodec-11-en-8-ynoate

ethyl 2-acetyldodec-11-en-8-ynoate (PubChem CID 10967386) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 2-acetyldodec-11-en-8-ynoate.

Molecular Properties

Compound Nameethyl 2-acetyldodec-11-en-8-ynoate
PubChem CID10967386
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 2-acetyldodec-11-en-8-ynoate
SMILESC=CCC#CCCCCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H24O3/c1-4-6-7-8-9-10-11-12-13-15(14(3)17)16(18)19-5-2/h4,15H,1,5-6,9-13H2,2-3H3
InChIKeyNMCKBAUVPPPQHF-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyldodec-11-en-8-ynoate?
The IUPAC name of ethyl 2-acetyldodec-11-en-8-ynoate (CID 10967386) is ethyl 2-acetyldodec-11-en-8-ynoate.
What is the SMILES notation for ethyl 2-acetyldodec-11-en-8-ynoate?
The canonical SMILES for ethyl 2-acetyldodec-11-en-8-ynoate is C=CCC#CCCCCCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyldodec-11-en-8-ynoate?
The InChIKey is NMCKBAUVPPPQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-6-7-8-9-10-11-12-13-15(14(3)17)16(18)19-5-2/h4,15H,1,5-6,9-13H2,2-3H3.
What are the key properties of ethyl 2-acetyldodec-11-en-8-ynoate?
ethyl 2-acetyldodec-11-en-8-ynoate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyldodec-11-en-8-ynoate is sourced from PubChem (CID 10967386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).