1-octyl-4-(4-octylphenyl)benzene

C28H42 — CID 22766415

IUPAC1-octyl-4-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C28H42/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyCLGUJOPKCWADIN-UHFFFAOYSA-N
MW378.64 g/mol
LogP9.16
Rot. Bonds15

About 1-octyl-4-(4-octylphenyl)benzene

1-octyl-4-(4-octylphenyl)benzene (PubChem CID 22766415) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-octyl-4-(4-octylphenyl)benzene.

Molecular Properties

Compound Name1-octyl-4-(4-octylphenyl)benzene
PubChem CID22766415
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name1-octyl-4-(4-octylphenyl)benzene
SMILESCCCCCCCCc1ccc(-c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C28H42/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyCLGUJOPKCWADIN-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 59.16
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

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CID 57166115
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CID 19906985
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CID 59545302
1-(chloromethyl)-4-(4-nonylphenyl)benzene
CID 21284608
4-(4-octadecylphenyl)benzenethiol
CID 134936183
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-methyl-4-octylbenzene
CID 11052746
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-(4-octylphenyl)benzene?
The IUPAC name of 1-octyl-4-(4-octylphenyl)benzene (CID 22766415) is 1-octyl-4-(4-octylphenyl)benzene.
What is the SMILES notation for 1-octyl-4-(4-octylphenyl)benzene?
The canonical SMILES for 1-octyl-4-(4-octylphenyl)benzene is CCCCCCCCc1ccc(-c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octyl-4-(4-octylphenyl)benzene?
The InChIKey is CLGUJOPKCWADIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 1-octyl-4-(4-octylphenyl)benzene?
1-octyl-4-(4-octylphenyl)benzene has a molecular weight of 378.64 g/mol, XLogP of 9.16, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-(4-octylphenyl)benzene is sourced from PubChem (CID 22766415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).