[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate

C13H22O2 — CID 101283450

IUPAC[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate
SMILESC/C=C/CC(C)(C)C/C=C/OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-9-13(3,4)10-8-11-15-12(14)6-2/h5,7-8,11H,6,9-10H2,1-4H3/b7-5+,11-8+
InChIKeyJMXVVYXEXYMFPQ-PAQHSLSSSA-N
MW210.32 g/mol
LogP3.84
Rot. Bonds6

About [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate

[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate (PubChem CID 101283450) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate.

Molecular Properties

Compound Name[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate
PubChem CID101283450
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate
SMILESC/C=C/CC(C)(C)C/C=C/OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-9-13(3,4)10-8-11-15-12(14)6-2/h5,7-8,11H,6,9-10H2,1-4H3/b7-5+,11-8+
InChIKeyJMXVVYXEXYMFPQ-PAQHSLSSSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1E,6E)-4,4-dimethylocta-1,6-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

[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate
CID 101283062
4-cyanobut-1-enyl propanoate
CID 174341664
3,3-dimethylhept-5-enoic acid
CID 91004429
[(1E,5E)-4,7-dimethylocta-1,5-dienyl] propanoate
CID 101283488
[(E)-4-propanoyloxybut-3-enyl] propanoate
CID 19376959
dec-1-enyl propanoate
CID 54106013
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
3,3-bis(but-2-enyl)pentane-2,4-dione
CID 539027
(4-ethyl-4-methylhex-1-enyl) acetate
CID 175199082
bis(but-1-enyl) hexanedioate
CID 154102434
2-ethyl-2-methylhex-4-enoic acid
CID 123449987

Frequently Asked Questions

What is the IUPAC name of [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate?
The IUPAC name of [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate (CID 101283450) is [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate.
What is the SMILES notation for [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate?
The canonical SMILES for [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate is C/C=C/CC(C)(C)C/C=C/OC(=O)CC.
What is the InChIKey of [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate?
The InChIKey is JMXVVYXEXYMFPQ-PAQHSLSSSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-9-13(3,4)10-8-11-15-12(14)6-2/h5,7-8,11H,6,9-10H2,1-4H3/b7-5+,11-8+.
What are the key properties of [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate?
[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate is sourced from PubChem (CID 101283450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).