4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene

C27H48 — CID 174103758

IUPAC4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene
SMILESCc1cc(CCCCCCC(C)(C)C)c(C)c(C)c1CCCCC(C)(C)C
InChIInChI=1S/C27H48/c1-21-20-24(16-12-10-11-14-18-26(4,5)6)22(2)23(3)25(21)17-13-15-19-27(7,8)9/h20H,10-19H2,1-9H3
InChIKeyCHZUBYVLCUPVIO-UHFFFAOYSA-N
MW372.68 g/mol
LogP8.91
Rot. Bonds10

About 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene

4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene (PubChem CID 174103758) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene
PubChem CID174103758
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene
SMILESCc1cc(CCCCCCC(C)(C)C)c(C)c(C)c1CCCCC(C)(C)C
InChIInChI=1S/C27H48/c1-21-20-24(16-12-10-11-14-18-26(4,5)6)22(2)23(3)25(21)17-13-15-19-27(7,8)9/h20H,10-19H2,1-9H3
InChIKeyCHZUBYVLCUPVIO-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 58.91
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-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595096
2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene
CID 164594979
2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
CID 164595058
7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771077
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
[1-[4-[3-(6,6-dimethylheptyl)-2,4,5-trimethylphenyl]butyl]cyclopropyl] formate
CID 159049236
4,6-bis(6,6-dimethylheptyl)benzene-1,2,3-triol
CID 170103716
2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595127
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814
9,10-bis(10,10-dimethylundecyl)anthracene
CID 150041861
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene?
The IUPAC name of 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene (CID 174103758) is 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene.
What is the SMILES notation for 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene?
The canonical SMILES for 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene is Cc1cc(CCCCCCC(C)(C)C)c(C)c(C)c1CCCCC(C)(C)C.
What is the InChIKey of 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene?
The InChIKey is CHZUBYVLCUPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48/c1-21-20-24(16-12-10-11-14-18-26(4,5)6)22(2)23(3)25(21)17-13-15-19-27(7,8)9/h20H,10-19H2,1-9H3.
What are the key properties of 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene?
4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene has a molecular weight of 372.68 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene is sourced from PubChem (CID 174103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).