ethyl deca-3,4-dienoate

C12H20O2 — CID 12754478

IUPACethyl deca-3,4-dienoate
SMILESCCCCCC=C=CCC(=O)OCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8,10H,3-7,11H2,1-2H3
InChIKeyKTQKFMPNYQEGLJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.23
Rot. Bonds7

About ethyl deca-3,4-dienoate

ethyl deca-3,4-dienoate (PubChem CID 12754478) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl deca-3,4-dienoate.

Molecular Properties

Compound Nameethyl deca-3,4-dienoate
PubChem CID12754478
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl deca-3,4-dienoate
SMILESCCCCCC=C=CCC(=O)OCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8,10H,3-7,11H2,1-2H3
InChIKeyKTQKFMPNYQEGLJ-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl deca-3,4-dienoate?
The IUPAC name of ethyl deca-3,4-dienoate (CID 12754478) is ethyl deca-3,4-dienoate.
What is the SMILES notation for ethyl deca-3,4-dienoate?
The canonical SMILES for ethyl deca-3,4-dienoate is CCCCCC=C=CCC(=O)OCC.
What is the InChIKey of ethyl deca-3,4-dienoate?
The InChIKey is KTQKFMPNYQEGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8,10H,3-7,11H2,1-2H3.
What are the key properties of ethyl deca-3,4-dienoate?
ethyl deca-3,4-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl deca-3,4-dienoate is sourced from PubChem (CID 12754478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).