1,3,5-tris(4-methylhexyl)benzene

C27H48 — CID 101071559

IUPAC1,3,5-tris(4-methylhexyl)benzene
SMILESCCC(C)CCCc1cc(CCCC(C)CC)cc(CCCC(C)CC)c1
InChIInChI=1S/C27H48/c1-7-22(4)13-10-16-25-19-26(17-11-14-23(5)8-2)21-27(20-25)18-12-15-24(6)9-3/h19-24H,7-18H2,1-6H3
InChIKeyBHTXDKAMDHIFIW-UHFFFAOYSA-N
MW372.68 g/mol
LogP8.79
Rot. Bonds15

About 1,3,5-tris(4-methylhexyl)benzene

1,3,5-tris(4-methylhexyl)benzene (PubChem CID 101071559) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is 1,3,5-tris(4-methylhexyl)benzene.

Molecular Properties

Compound Name1,3,5-tris(4-methylhexyl)benzene
PubChem CID101071559
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name1,3,5-tris(4-methylhexyl)benzene
SMILESCCC(C)CCCc1cc(CCCC(C)CC)cc(CCCC(C)CC)c1
InChIInChI=1S/C27H48/c1-7-22(4)13-10-16-25-19-26(17-11-14-23(5)8-2)21-27(20-25)18-12-15-24(6)9-3/h19-24H,7-18H2,1-6H3
InChIKeyBHTXDKAMDHIFIW-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-bis(4-methylhexyl)benzene
CID 145016441
(3R,7R)-3,7-dimethylnonane
CID 42626759
5-methylheptylbenzene
CID 564254
[4-(4-methylhexyl)phenyl]methanesulfonic acid
CID 88519728
1-methyl-2-(4-methylhexyl)benzene
CID 123235312
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894
1-chloro-3-methyl-5-(3-methylpentyl)benzene
CID 170769556
4-[5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpentyl]-2,6-dimethylphenol
CID 67061686
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
3-methylheptane;nickel
CID 158967838
1,3-dibutyl-5-propan-2-ylbenzene
CID 19812391
6-(3,5-difluorophenyl)hexan-3-ol
CID 105409784

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-methylhexyl)benzene?
The IUPAC name of 1,3,5-tris(4-methylhexyl)benzene (CID 101071559) is 1,3,5-tris(4-methylhexyl)benzene.
What is the SMILES notation for 1,3,5-tris(4-methylhexyl)benzene?
The canonical SMILES for 1,3,5-tris(4-methylhexyl)benzene is CCC(C)CCCc1cc(CCCC(C)CC)cc(CCCC(C)CC)c1.
What is the InChIKey of 1,3,5-tris(4-methylhexyl)benzene?
The InChIKey is BHTXDKAMDHIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48/c1-7-22(4)13-10-16-25-19-26(17-11-14-23(5)8-2)21-27(20-25)18-12-15-24(6)9-3/h19-24H,7-18H2,1-6H3.
What are the key properties of 1,3,5-tris(4-methylhexyl)benzene?
1,3,5-tris(4-methylhexyl)benzene has a molecular weight of 372.68 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-methylhexyl)benzene is sourced from PubChem (CID 101071559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).