1-hexyl-3-methyl-4-pentyl-2-phenylbenzene

C24H34 — CID 173075970

IUPAC1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
SMILESCCCCCCc1ccc(CCCCC)c(C)c1-c1ccccc1
InChIInChI=1S/C24H34/c1-4-6-8-11-17-23-19-18-21(14-10-7-5-2)20(3)24(23)22-15-12-9-13-16-22/h9,12-13,15-16,18-19H,4-8,10-11,14,17H2,1-3H3
InChIKeyNHWYLNZLPDMNAL-UHFFFAOYSA-N
MW322.54 g/mol
LogP7.52
Rot. Bonds10

About 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene

1-hexyl-3-methyl-4-pentyl-2-phenylbenzene (PubChem CID 173075970) has the molecular formula C24H34 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene.

Molecular Properties

Compound Name1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
PubChem CID173075970
Molecular FormulaC24H34
Molecular Weight322.54 g/mol
Exact Mass322.27
IUPAC Name1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
SMILESCCCCCCc1ccc(CCCCC)c(C)c1-c1ccccc1
InChIInChI=1S/C24H34/c1-4-6-8-11-17-23-19-18-21(14-10-7-5-2)20(3)24(23)22-15-12-9-13-16-22/h9,12-13,15-16,18-19H,4-8,10-11,14,17H2,1-3H3
InChIKeyNHWYLNZLPDMNAL-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 57.52
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

2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
CID 19007996
1-hexyl-2,3-diphenylbenzene
CID 54065322
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1,3-dibutyl-2-phenylbenzene
CID 15421912
2-decyl-1-methylnaphthalene
CID 154261310
3-decyl-4-ethyl-2-phenylphenol
CID 66867433
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene?
The IUPAC name of 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene (CID 173075970) is 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene.
What is the SMILES notation for 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene?
The canonical SMILES for 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene is CCCCCCc1ccc(CCCCC)c(C)c1-c1ccccc1.
What is the InChIKey of 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene?
The InChIKey is NHWYLNZLPDMNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34/c1-4-6-8-11-17-23-19-18-21(14-10-7-5-2)20(3)24(23)22-15-12-9-13-16-22/h9,12-13,15-16,18-19H,4-8,10-11,14,17H2,1-3H3.
What are the key properties of 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene?
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene has a molecular weight of 322.54 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methyl-4-pentyl-2-phenylbenzene is sourced from PubChem (CID 173075970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).