[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate

C13H22O2 — CID 101283081

IUPAC[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
SMILESC/C=C/C(C)C/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-11(3)10-12(4)8-9-15-13(14)6-2/h5,7-8,11H,6,9-10H2,1-4H3/b7-5+,12-8+
InChIKeyVYSLLQMGTNJTND-ZOCAGLHBSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds6

About [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate

[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate (PubChem CID 101283081) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate.

Molecular Properties

Compound Name[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
PubChem CID101283081
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
SMILESC/C=C/C(C)C/C(C)=C/COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-11(3)10-12(4)8-9-15-13(14)6-2/h5,7-8,11H,6,9-10H2,1-4H3/b7-5+,12-8+
InChIKeyVYSLLQMGTNJTND-ZOCAGLHBSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2E,6E)-2,5-dimethylocta-2,6-dienyl] propanoate
CID 101283014
N-[(2E,6E,10E)-3,7,11,13-tetramethylhexadeca-2,6,10,14-tetraenoxy]butanamide
CID 173290198
[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
CID 146216389
(5S)-5-methyloct-6-en-3-one
CID 91563956
[(3E)-4,6-dimethylocta-3,7-dienyl] propanoate
CID 101283482
[(3E,6E)-2,5-dimethylocta-3,6-dienyl] propanoate
CID 101283017
[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
CID 101283079
[(E,2S)-pent-3-en-2-yl] (E,3S)-3-methylhex-4-enoate
CID 10976411
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
3-methylhex-4-enethioic S-acid
CID 57018176
propan-2-one;prop-2-enyl propanoate
CID 174904905

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate?
The IUPAC name of [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate (CID 101283081) is [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate.
What is the SMILES notation for [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate?
The canonical SMILES for [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate is C/C=C/C(C)C/C(C)=C/COC(=O)CC.
What is the InChIKey of [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate?
The InChIKey is VYSLLQMGTNJTND-ZOCAGLHBSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-11(3)10-12(4)8-9-15-13(14)6-2/h5,7-8,11H,6,9-10H2,1-4H3/b7-5+,12-8+.
What are the key properties of [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate?
[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate is sourced from PubChem (CID 101283081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).