2,6,7-trimethylocta-1,3-diene

C11H20 — CID 123885530

IUPAC2,6,7-trimethylocta-1,3-diene
SMILESC=C(C)C=CCC(C)C(C)C
InChIInChI=1S/C11H20/c1-9(2)7-6-8-11(5)10(3)4/h6-7,10-11H,1,8H2,2-5H3
InChIKeyQGXOOKKEYNOKDS-UHFFFAOYSA-N
MW152.28 g/mol
LogP3.80
Rot. Bonds4

About 2,6,7-trimethylocta-1,3-diene

2,6,7-trimethylocta-1,3-diene (PubChem CID 123885530) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is 2,6,7-trimethylocta-1,3-diene.

Molecular Properties

Compound Name2,6,7-trimethylocta-1,3-diene
PubChem CID123885530
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name2,6,7-trimethylocta-1,3-diene
SMILESC=C(C)C=CCC(C)C(C)C
InChIInChI=1S/C11H20/c1-9(2)7-6-8-11(5)10(3)4/h6-7,10-11H,1,8H2,2-5H3
InChIKeyQGXOOKKEYNOKDS-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylocta-1,3,7-triene
CID 522318
(4E)-2,6-dimethylhepta-4,6-dien-1-ol
CID 130146963
(5Z)-2,8,9-trimethyldeca-1,5-diene
CID 142222870
(3E,6S,10S,14S)-2,6,10,14-tetramethylhexadeca-1,3-diene
CID 162845689
ethane;(3Z)-2-methylhexa-1,3-diene
CID 142130371
(3Z)-6,7-dimethylocta-1,3-diene
CID 145174537
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
(3E)-2,6,10-trimethylhexadeca-1,3-diene
CID 91752281
(3Z)-2,6,10-trimethylhexadeca-1,3-diene
CID 91752282
5,6,7-trimethyloct-2-enoic acid
CID 173271852
(E,6S)-2,6,7-trimethyloct-3-ene
CID 161076844
(3E)-5-fluoro-2-methylpenta-1,3-diene
CID 54095887

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethylocta-1,3-diene?
The IUPAC name of 2,6,7-trimethylocta-1,3-diene (CID 123885530) is 2,6,7-trimethylocta-1,3-diene.
What is the SMILES notation for 2,6,7-trimethylocta-1,3-diene?
The canonical SMILES for 2,6,7-trimethylocta-1,3-diene is C=C(C)C=CCC(C)C(C)C.
What is the InChIKey of 2,6,7-trimethylocta-1,3-diene?
The InChIKey is QGXOOKKEYNOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20/c1-9(2)7-6-8-11(5)10(3)4/h6-7,10-11H,1,8H2,2-5H3.
What are the key properties of 2,6,7-trimethylocta-1,3-diene?
2,6,7-trimethylocta-1,3-diene has a molecular weight of 152.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethylocta-1,3-diene is sourced from PubChem (CID 123885530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).