ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate

C14H24O2 — CID 86754652

IUPACethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate
SMILESCCOC(=O)/C=C/C[C@@H](C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,11,13H,5-6,9-10H2,1-4H3/b11-7+/t13-/m0/s1
InChIKeyHJQZEQINYZFGEK-HJTPGIPUSA-N
MW224.34 g/mol
LogP3.88
Rot. Bonds7

About ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate

ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate (PubChem CID 86754652) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate
PubChem CID86754652
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate
SMILESCCOC(=O)/C=C/C[C@@H](C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,11,13H,5-6,9-10H2,1-4H3/b11-7+/t13-/m0/s1
InChIKeyHJQZEQINYZFGEK-HJTPGIPUSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate 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 ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate?
The IUPAC name of ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate (CID 86754652) is ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate.
What is the SMILES notation for ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate?
The canonical SMILES for ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate is CCOC(=O)/C=C/C[C@@H](C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate?
The InChIKey is HJQZEQINYZFGEK-HJTPGIPUSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,11,13H,5-6,9-10H2,1-4H3/b11-7+/t13-/m0/s1.
What are the key properties of ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate?
ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate has a molecular weight of 224.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5,9-dimethyldeca-2,8-dienoate is sourced from PubChem (CID 86754652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).