1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene

C16H26 — CID 91000681

IUPAC1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCc1ccc(C(CC(C)C)C(C)(C)C)cc1
InChIInChI=1S/C16H26/c1-12(2)11-15(16(4,5)6)14-9-7-13(3)8-10-14/h7-10,12,15H,11H2,1-6H3
InChIKeyAIRFBAMWEPPLJD-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.17
Rot. Bonds3

About 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene

1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene (PubChem CID 91000681) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
PubChem CID91000681
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCc1ccc(C(CC(C)C)C(C)(C)C)cc1
InChIInChI=1S/C16H26/c1-12(2)11-15(16(4,5)6)14-9-7-13(3)8-10-14/h7-10,12,15H,11H2,1-6H3
InChIKeyAIRFBAMWEPPLJD-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene?
The IUPAC name of 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene (CID 91000681) is 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene?
The canonical SMILES for 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene is Cc1ccc(C(CC(C)C)C(C)(C)C)cc1.
What is the InChIKey of 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene?
The InChIKey is AIRFBAMWEPPLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-12(2)11-15(16(4,5)6)14-9-7-13(3)8-10-14/h7-10,12,15H,11H2,1-6H3.
What are the key properties of 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene?
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene has a molecular weight of 218.38 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene is sourced from PubChem (CID 91000681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).