3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene

C31H36 — CID 10319303

IUPAC3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1cc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C31H36/c1-18(2)24-11-9-20(5)30-26(13-22(7)28(30)16-24)15-27-14-23(8)29-17-25(19(3)4)12-10-21(6)31(27)29/h9-14,16-19H,15H2,1-8H3
InChIKeyIDPKUZZCOXJZMY-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.97
Rot. Bonds4

About 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene

3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene (PubChem CID 10319303) has the molecular formula C31H36 and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene.

Molecular Properties

Compound Name3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
PubChem CID10319303
Molecular FormulaC31H36
Molecular Weight408.63 g/mol
Exact Mass408.28
IUPAC Name3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1cc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C31H36/c1-18(2)24-11-9-20(5)30-26(13-22(7)28(30)16-24)15-27-14-23(8)29-17-25(19(3)4)12-10-21(6)31(27)29/h9-14,16-19H,15H2,1-8H3
InChIKeyIDPKUZZCOXJZMY-UHFFFAOYSA-N
XLogP8.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Guaiazulene
CID 3515
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
2,2'-Biguaiazulenyl
CID 633841
Cyclopenta[ef]heptalene
CID 136031
1-Methylazulene
CID 136611
5-Methylazulene
CID 137140
Azuleno(2,1,8-ija)azulene
CID 137968

Frequently Asked Questions

What is the IUPAC name of 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The IUPAC name of 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene (CID 10319303) is 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene.
What is the SMILES notation for 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The canonical SMILES for 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene is Cc1cc(Cc2cc(C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
The InChIKey is IDPKUZZCOXJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36/c1-18(2)24-11-9-20(5)30-26(13-22(7)28(30)16-24)15-27-14-23(8)29-17-25(19(3)4)12-10-21(6)31(27)29/h9-14,16-19H,15H2,1-8H3.
What are the key properties of 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene?
3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene has a molecular weight of 408.63 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methyl]-1,4-dimethyl-7-propan-2-ylazulene is sourced from PubChem (CID 10319303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).