2,3,6-trimethylheptan-2-ylbenzene

C16H26 — CID 20588991

IUPAC2,3,6-trimethylheptan-2-ylbenzene
SMILESCC(C)CCC(C)C(C)(C)c1ccccc1
InChIInChI=1S/C16H26/c1-13(2)11-12-14(3)16(4,5)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3
InChIKeyMKIGSBRDLZYREM-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.04
Rot. Bonds5

About 2,3,6-trimethylheptan-2-ylbenzene

2,3,6-trimethylheptan-2-ylbenzene (PubChem CID 20588991) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 2,3,6-trimethylheptan-2-ylbenzene.

Molecular Properties

Compound Name2,3,6-trimethylheptan-2-ylbenzene
PubChem CID20588991
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name2,3,6-trimethylheptan-2-ylbenzene
SMILESCC(C)CCC(C)C(C)(C)c1ccccc1
InChIInChI=1S/C16H26/c1-13(2)11-12-14(3)16(4,5)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3
InChIKeyMKIGSBRDLZYREM-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Cymene
CID 7463
Cumene
CID 7406
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Propylbenzene
CID 7668

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethylheptan-2-ylbenzene?
The IUPAC name of 2,3,6-trimethylheptan-2-ylbenzene (CID 20588991) is 2,3,6-trimethylheptan-2-ylbenzene.
What is the SMILES notation for 2,3,6-trimethylheptan-2-ylbenzene?
The canonical SMILES for 2,3,6-trimethylheptan-2-ylbenzene is CC(C)CCC(C)C(C)(C)c1ccccc1.
What is the InChIKey of 2,3,6-trimethylheptan-2-ylbenzene?
The InChIKey is MKIGSBRDLZYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-13(2)11-12-14(3)16(4,5)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of 2,3,6-trimethylheptan-2-ylbenzene?
2,3,6-trimethylheptan-2-ylbenzene has a molecular weight of 218.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethylheptan-2-ylbenzene is sourced from PubChem (CID 20588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).