1-butyl-3-(4-pentylphenyl)benzene

C21H28 — CID 123269594

IUPAC1-butyl-3-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cccc(CCCC)c2)cc1
InChIInChI=1S/C21H28/c1-3-5-7-10-18-13-15-20(16-14-18)21-12-8-11-19(17-21)9-6-4-2/h8,11-17H,3-7,9-10H2,1-2H3
InChIKeyZTSROUBWMITBRW-UHFFFAOYSA-N
MW280.46 g/mol
LogP6.43
Rot. Bonds8

About 1-butyl-3-(4-pentylphenyl)benzene

1-butyl-3-(4-pentylphenyl)benzene (PubChem CID 123269594) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-butyl-3-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-butyl-3-(4-pentylphenyl)benzene
PubChem CID123269594
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name1-butyl-3-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2cccc(CCCC)c2)cc1
InChIInChI=1S/C21H28/c1-3-5-7-10-18-13-15-20(16-14-18)21-12-8-11-19(17-21)9-6-4-2/h8,11-17H,3-7,9-10H2,1-2H3
InChIKeyZTSROUBWMITBRW-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 56.43
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

1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
1-pentadecyl-4-phenylbenzene
CID 57166115
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-(4-dodecylphenyl)-N,N-dimethylaniline
CID 57074168
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-butyl-4-phenylbenzene;ethane
CID 143743409
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-pentylphenyl)benzene?
The IUPAC name of 1-butyl-3-(4-pentylphenyl)benzene (CID 123269594) is 1-butyl-3-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-butyl-3-(4-pentylphenyl)benzene?
The canonical SMILES for 1-butyl-3-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2cccc(CCCC)c2)cc1.
What is the InChIKey of 1-butyl-3-(4-pentylphenyl)benzene?
The InChIKey is ZTSROUBWMITBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-3-5-7-10-18-13-15-20(16-14-18)21-12-8-11-19(17-21)9-6-4-2/h8,11-17H,3-7,9-10H2,1-2H3.
What are the key properties of 1-butyl-3-(4-pentylphenyl)benzene?
1-butyl-3-(4-pentylphenyl)benzene has a molecular weight of 280.46 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-pentylphenyl)benzene is sourced from PubChem (CID 123269594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).