1,4-dimethylazulene

C12H12 — CID 6429347

IUPAC1,4-dimethylazulene
SMILESCc1ccc2c(C)ccccc1-2
InChIInChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3
InChIKeyFKBGSRCZHMNHGG-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.41
Rot. Bonds

About 1,4-dimethylazulene

1,4-dimethylazulene (PubChem CID 6429347) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 1,4-dimethylazulene.

Molecular Properties

Compound Name1,4-dimethylazulene
PubChem CID6429347
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name1,4-dimethylazulene
SMILESCc1ccc2c(C)ccccc1-2
InChIInChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3
InChIKeyFKBGSRCZHMNHGG-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Guaiazulene
CID 3515
Azulene
CID 9231
Chamazulene
CID 10719
4,6,8-Trimethylazulene
CID 70333
Lactarazulene
CID 3083592
6-Methylazulene
CID 137139
Vetivazulene
CID 68253
2,2'-Biguaiazulenyl
CID 633841
2,2'-Diguaiazulenylmethane
CID 10319303
Cyclopenta[ef]heptalene
CID 136031
1-Methylazulene
CID 136611
5-Methylazulene
CID 137140

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylazulene?
The IUPAC name of 1,4-dimethylazulene (CID 6429347) is 1,4-dimethylazulene.
What is the SMILES notation for 1,4-dimethylazulene?
The canonical SMILES for 1,4-dimethylazulene is Cc1ccc2c(C)ccccc1-2.
What is the InChIKey of 1,4-dimethylazulene?
The InChIKey is FKBGSRCZHMNHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3.
What are the key properties of 1,4-dimethylazulene?
1,4-dimethylazulene has a molecular weight of 156.23 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylazulene is sourced from PubChem (CID 6429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).