3-pentyl-7-propan-2-ylbenzo[a]azulene

C22H26 — CID 19815722

IUPAC3-pentyl-7-propan-2-ylbenzo[a]azulene
SMILESCCCCCc1ccc2cc3ccc(C(C)C)ccc-3c2c1
InChIInChI=1S/C22H26/c1-4-5-6-7-17-8-9-20-15-19-11-10-18(16(2)3)12-13-21(19)22(20)14-17/h8-16H,4-7H2,1-3H3
InChIKeyPOUMIEPDJKZPPI-UHFFFAOYSA-N
MW290.45 g/mol
LogP6.80
Rot. Bonds5

About 3-pentyl-7-propan-2-ylbenzo[a]azulene

3-pentyl-7-propan-2-ylbenzo[a]azulene (PubChem CID 19815722) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-pentyl-7-propan-2-ylbenzo[a]azulene.

Molecular Properties

Compound Name3-pentyl-7-propan-2-ylbenzo[a]azulene
PubChem CID19815722
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name3-pentyl-7-propan-2-ylbenzo[a]azulene
SMILESCCCCCc1ccc2cc3ccc(C(C)C)ccc-3c2c1
InChIInChI=1S/C22H26/c1-4-5-6-7-17-8-9-20-15-19-11-10-18(16(2)3)12-13-21(19)22(20)14-17/h8-16H,4-7H2,1-3H3
InChIKeyPOUMIEPDJKZPPI-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-pentyl-7-propan-2-ylbenzo[a]azulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733
3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene
CID 19815674
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
2-(4-octylphenyl)-4-propan-2-ylaniline
CID 176881705
9-naphthalen-2-yl-2-octylanthracene
CID 174689718
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139856344

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-7-propan-2-ylbenzo[a]azulene?
The IUPAC name of 3-pentyl-7-propan-2-ylbenzo[a]azulene (CID 19815722) is 3-pentyl-7-propan-2-ylbenzo[a]azulene.
What is the SMILES notation for 3-pentyl-7-propan-2-ylbenzo[a]azulene?
The canonical SMILES for 3-pentyl-7-propan-2-ylbenzo[a]azulene is CCCCCc1ccc2cc3ccc(C(C)C)ccc-3c2c1.
What is the InChIKey of 3-pentyl-7-propan-2-ylbenzo[a]azulene?
The InChIKey is POUMIEPDJKZPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26/c1-4-5-6-7-17-8-9-20-15-19-11-10-18(16(2)3)12-13-21(19)22(20)14-17/h8-16H,4-7H2,1-3H3.
What are the key properties of 3-pentyl-7-propan-2-ylbenzo[a]azulene?
3-pentyl-7-propan-2-ylbenzo[a]azulene has a molecular weight of 290.45 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-7-propan-2-ylbenzo[a]azulene is sourced from PubChem (CID 19815722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).