1-hexyl-3-(2-propan-2-ylphenyl)benzene

C21H28 — CID 173321287

IUPAC1-hexyl-3-(2-propan-2-ylphenyl)benzene
SMILESCCCCCCc1cccc(-c2ccccc2C(C)C)c1
InChIInChI=1S/C21H28/c1-4-5-6-7-11-18-12-10-13-19(16-18)21-15-9-8-14-20(21)17(2)3/h8-10,12-17H,4-7,11H2,1-3H3
InChIKeyCEEIXIGGKHTKCC-UHFFFAOYSA-N
MW280.45 g/mol
LogP6.60
Rot. Bonds7

About 1-hexyl-3-(2-propan-2-ylphenyl)benzene

1-hexyl-3-(2-propan-2-ylphenyl)benzene (PubChem CID 173321287) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-hexyl-3-(2-propan-2-ylphenyl)benzene.

Molecular Properties

Compound Name1-hexyl-3-(2-propan-2-ylphenyl)benzene
PubChem CID173321287
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name1-hexyl-3-(2-propan-2-ylphenyl)benzene
SMILESCCCCCCc1cccc(-c2ccccc2C(C)C)c1
InChIInChI=1S/C21H28/c1-4-5-6-7-11-18-12-10-13-19(16-18)21-15-9-8-14-20(21)17(2)3/h8-10,12-17H,4-7,11H2,1-3H3
InChIKeyCEEIXIGGKHTKCC-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.60
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 142022154
1,3-di(tetradecyl)benzene
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CID 141358337
2-octylazulene
CID 101406191
N-[1-[2-(3-propylphenyl)phenyl]ethyl]propan-1-amine
CID 116545311
tributyl-[4-[3-(2-hydroxyphenyl)phenyl]butyl]azanium
CID 145055576
6-(3-hexylphenyl)pentaphene
CID 173214415
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621692
4-hexyl-2-propan-2-ylphenol
CID 154277952
3-(3-nonylphenyl)furan-2-carbaldehyde
CID 151941952

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(2-propan-2-ylphenyl)benzene?
The IUPAC name of 1-hexyl-3-(2-propan-2-ylphenyl)benzene (CID 173321287) is 1-hexyl-3-(2-propan-2-ylphenyl)benzene.
What is the SMILES notation for 1-hexyl-3-(2-propan-2-ylphenyl)benzene?
The canonical SMILES for 1-hexyl-3-(2-propan-2-ylphenyl)benzene is CCCCCCc1cccc(-c2ccccc2C(C)C)c1.
What is the InChIKey of 1-hexyl-3-(2-propan-2-ylphenyl)benzene?
The InChIKey is CEEIXIGGKHTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-4-5-6-7-11-18-12-10-13-19(16-18)21-15-9-8-14-20(21)17(2)3/h8-10,12-17H,4-7,11H2,1-3H3.
What are the key properties of 1-hexyl-3-(2-propan-2-ylphenyl)benzene?
1-hexyl-3-(2-propan-2-ylphenyl)benzene has a molecular weight of 280.45 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(2-propan-2-ylphenyl)benzene is sourced from PubChem (CID 173321287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).