1,6-dimethylcyclohepta-1,3,5-triene

C9H12 — CID 637502

IUPAC1,6-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC=C(C)C1
InChIInChI=1S/C9H12/c1-8-5-3-4-6-9(2)7-8/h3-6H,7H2,1-2H3
InChIKeyORFSRCLPKJGKOH-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.84
Rot. Bonds

About 1,6-dimethylcyclohepta-1,3,5-triene

1,6-dimethylcyclohepta-1,3,5-triene (PubChem CID 637502) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1,6-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,6-dimethylcyclohepta-1,3,5-triene
PubChem CID637502
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1,6-dimethylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC=C(C)C1
InChIInChI=1S/C9H12/c1-8-5-3-4-6-9(2)7-8/h3-6H,7H2,1-2H3
InChIKeyORFSRCLPKJGKOH-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 31253
trans-Alloocimene
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Farnesene
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beta-Farnesene
CID 5281517
beta-Ocimene, (3Z)-
CID 5320250
beta-OCIMENE, (3E)-
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1-Methylcyclohexa-1,3-diene
CID 121731
2,6-Dimethylocta-2,4,6-triene
CID 12658
2,4-Hexadiene, 3-methyl-
CID 5367612
1-Methyl-1,3-cyclopentadiene
CID 66775
2-Methyl-1,3-cyclohexadiene
CID 73885

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 1,6-dimethylcyclohepta-1,3,5-triene (CID 637502) is 1,6-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1,6-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1,6-dimethylcyclohepta-1,3,5-triene is CC1=CC=CC=C(C)C1.
What is the InChIKey of 1,6-dimethylcyclohepta-1,3,5-triene?
The InChIKey is ORFSRCLPKJGKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-8-5-3-4-6-9(2)7-8/h3-6H,7H2,1-2H3.
What are the key properties of 1,6-dimethylcyclohepta-1,3,5-triene?
1,6-dimethylcyclohepta-1,3,5-triene has a molecular weight of 120.19 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 637502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).