[(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate

C17H30O2 — CID 22041880

IUPAC[(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate
SMILESCCCCCCC/C=C/C=C/COC(=O)CC(C)C
InChIInChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h10-13,16H,4-9,14-15H2,1-3H3/b11-10+,13-12+
InChIKeyMZXDKYXUVYNUJK-AQASXUMVSA-N
MW266.43 g/mol
LogP5.05
Rot. Bonds11

About [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate

[(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate (PubChem CID 22041880) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate
PubChem CID22041880
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name[(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate
SMILESCCCCCCC/C=C/C=C/COC(=O)CC(C)C
InChIInChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h10-13,16H,4-9,14-15H2,1-3H3/b11-10+,13-12+
InChIKeyMZXDKYXUVYNUJK-AQASXUMVSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate?
The IUPAC name of [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate (CID 22041880) is [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate.
What is the SMILES notation for [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate?
The canonical SMILES for [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate is CCCCCCC/C=C/C=C/COC(=O)CC(C)C.
What is the InChIKey of [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate?
The InChIKey is MZXDKYXUVYNUJK-AQASXUMVSA-N. The full InChI is InChI=1S/C17H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h10-13,16H,4-9,14-15H2,1-3H3/b11-10+,13-12+.
What are the key properties of [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate?
[(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate has a molecular weight of 266.43 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-dodeca-2,4-dienyl] 3-methylbutanoate is sourced from PubChem (CID 22041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).