1,4-dimethyl-7-propan-2-ylazulene

C15H18 — CID 3515

💊View drug profile → guaiazulen
IUPAC1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1ccc(C(C)C)cc2c(C)ccc1-2
InChIInChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChIKeyFWKQNCXZGNBPFD-UHFFFAOYSA-N
MW198.31 g/mol
LogP4.53
Rot. Bonds1

About 1,4-dimethyl-7-propan-2-ylazulene

1,4-dimethyl-7-propan-2-ylazulene (PubChem CID 3515) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,4-dimethyl-7-propan-2-ylazulene.

Molecular Properties

Compound Name1,4-dimethyl-7-propan-2-ylazulene
PubChem CID3515
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1ccc(C(C)C)cc2c(C)ccc1-2
InChIInChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChIKeyFWKQNCXZGNBPFD-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Azulene
CID 9231
Chamazulene
CID 10719
4,6,8-Trimethylazulene
CID 70333
Lactarazulene
CID 3083592
6-Methylazulene
CID 137139
Vetivazulene
CID 68253
1,4-Dimethyl-azulene
CID 6429347
Bicyclo[2.2.1]hept-2-ene, 5-(2-phenylethyl)-
CID 21426212
2,2'-Biguaiazulenyl
CID 633841
2,2'-Diguaiazulenylmethane
CID 10319303
Cyclopenta[ef]heptalene
CID 136031
1-Methylazulene
CID 136611

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-propan-2-ylazulene?
The IUPAC name of 1,4-dimethyl-7-propan-2-ylazulene (CID 3515) is 1,4-dimethyl-7-propan-2-ylazulene.
What is the SMILES notation for 1,4-dimethyl-7-propan-2-ylazulene?
The canonical SMILES for 1,4-dimethyl-7-propan-2-ylazulene is Cc1ccc(C(C)C)cc2c(C)ccc1-2.
What is the InChIKey of 1,4-dimethyl-7-propan-2-ylazulene?
The InChIKey is FWKQNCXZGNBPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3.
What are the key properties of 1,4-dimethyl-7-propan-2-ylazulene?
1,4-dimethyl-7-propan-2-ylazulene has a molecular weight of 198.31 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-propan-2-ylazulene is sourced from PubChem (CID 3515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).