3,6-dimethylhepta-1,3,6-triene

C9H14 — CID 123605214

IUPAC3,6-dimethylhepta-1,3,6-triene
SMILESC=CC(C)=CCC(=C)C
InChIInChI=1S/C9H14/c1-5-9(4)7-6-8(2)3/h5,7H,1-2,6H2,3-4H3
InChIKeyALBOXQSXLOJSKS-UHFFFAOYSA-N
MW122.21 g/mol
LogP3.08
Rot. Bonds3

About 3,6-dimethylhepta-1,3,6-triene

3,6-dimethylhepta-1,3,6-triene (PubChem CID 123605214) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 3,6-dimethylhepta-1,3,6-triene.

Molecular Properties

Compound Name3,6-dimethylhepta-1,3,6-triene
PubChem CID123605214
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name3,6-dimethylhepta-1,3,6-triene
SMILESC=CC(C)=CCC(=C)C
InChIInChI=1S/C9H14/c1-5-9(4)7-6-8(2)3/h5,7H,1-2,6H2,3-4H3
InChIKeyALBOXQSXLOJSKS-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methylbuta-1,3-diene;(3E)-3-methylhexa-1,3-diene
CID 173395749
(2E)-2-ethenyl-5-methylhexa-2,5-dienal
CID 145355819
3-methylpenta-2,4-dien-1-ol
CID 534959
3-methylhepta-1,3,6-triene
CID 71444747
(3E,11Z)-3,12-dimethyltetradeca-1,3,11,13-tetraene
CID 142629908
(3R)-2,6-dimethylocta-1,5,7-trien-3-ol
CID 162867192
(3Z)-3,6,6-trimethylhepta-1,3-diene
CID 143290356
(2E)-N,N-diethyl-3-methylpenta-2,4-dien-1-amine
CID 34242913
(3E)-3-methylnona-1,3-diene
CID 13382655
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
2,6-dimethylocta-1,5,7-trien-1-ol
CID 176884331
(3Z)-3-methyldodeca-1,3-diene
CID 13382661

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylhepta-1,3,6-triene?
The IUPAC name of 3,6-dimethylhepta-1,3,6-triene (CID 123605214) is 3,6-dimethylhepta-1,3,6-triene.
What is the SMILES notation for 3,6-dimethylhepta-1,3,6-triene?
The canonical SMILES for 3,6-dimethylhepta-1,3,6-triene is C=CC(C)=CCC(=C)C.
What is the InChIKey of 3,6-dimethylhepta-1,3,6-triene?
The InChIKey is ALBOXQSXLOJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-5-9(4)7-6-8(2)3/h5,7H,1-2,6H2,3-4H3.
What are the key properties of 3,6-dimethylhepta-1,3,6-triene?
3,6-dimethylhepta-1,3,6-triene has a molecular weight of 122.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylhepta-1,3,6-triene is sourced from PubChem (CID 123605214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).