1-(4-octylphenyl)-5-propan-2-ylazulene

C27H34 — CID 19815733

IUPAC1-(4-octylphenyl)-5-propan-2-ylazulene
SMILESCCCCCCCCc1ccc(-c2ccc3cc(C(C)C)cccc2-3)cc1
InChIInChI=1S/C27H34/c1-4-5-6-7-8-9-11-22-14-16-23(17-15-22)27-19-18-25-20-24(21(2)3)12-10-13-26(25)27/h10,12-21H,4-9,11H2,1-3H3
InChIKeyURIKTQNEEWSGJX-UHFFFAOYSA-N
MW358.57 g/mol
LogP8.48
Rot. Bonds9

About 1-(4-octylphenyl)-5-propan-2-ylazulene

1-(4-octylphenyl)-5-propan-2-ylazulene (PubChem CID 19815733) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-(4-octylphenyl)-5-propan-2-ylazulene.

Molecular Properties

Compound Name1-(4-octylphenyl)-5-propan-2-ylazulene
PubChem CID19815733
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name1-(4-octylphenyl)-5-propan-2-ylazulene
SMILESCCCCCCCCc1ccc(-c2ccc3cc(C(C)C)cccc2-3)cc1
InChIInChI=1S/C27H34/c1-4-5-6-7-8-9-11-22-14-16-23(17-15-22)27-19-18-25-20-24(21(2)3)12-10-13-26(25)27/h10,12-21H,4-9,11H2,1-3H3
InChIKeyURIKTQNEEWSGJX-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-5-propan-2-ylazulene
CID 19815774
1-heptadecyl-5-propan-2-ylazulene
CID 19996670
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
2-(4-octylphenyl)-4-propan-2-ylaniline
CID 176881705
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
CID 19815745
3-pentyl-7-propan-2-ylbenzo[a]azulene
CID 19815722
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-(4-fluorophenyl)-5-propan-2-ylazulene
CID 19815703
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenyl)-5-propan-2-ylazulene?
The IUPAC name of 1-(4-octylphenyl)-5-propan-2-ylazulene (CID 19815733) is 1-(4-octylphenyl)-5-propan-2-ylazulene.
What is the SMILES notation for 1-(4-octylphenyl)-5-propan-2-ylazulene?
The canonical SMILES for 1-(4-octylphenyl)-5-propan-2-ylazulene is CCCCCCCCc1ccc(-c2ccc3cc(C(C)C)cccc2-3)cc1.
What is the InChIKey of 1-(4-octylphenyl)-5-propan-2-ylazulene?
The InChIKey is URIKTQNEEWSGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34/c1-4-5-6-7-8-9-11-22-14-16-23(17-15-22)27-19-18-25-20-24(21(2)3)12-10-13-26(25)27/h10,12-21H,4-9,11H2,1-3H3.
What are the key properties of 1-(4-octylphenyl)-5-propan-2-ylazulene?
1-(4-octylphenyl)-5-propan-2-ylazulene has a molecular weight of 358.57 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenyl)-5-propan-2-ylazulene is sourced from PubChem (CID 19815733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).