2-butyl-1,1,3-trimethylcyclohexane

C13H26 — CID 549926

IUPAC2-butyl-1,1,3-trimethylcyclohexane
SMILESCCCCC1C(C)CCCC1(C)C
InChIInChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3
InChIKeyPUUCZCJOATUHNE-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.64
Rot. Bonds3

About 2-butyl-1,1,3-trimethylcyclohexane

2-butyl-1,1,3-trimethylcyclohexane (PubChem CID 549926) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 2-butyl-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name2-butyl-1,1,3-trimethylcyclohexane
PubChem CID549926
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name2-butyl-1,1,3-trimethylcyclohexane
SMILESCCCCC1C(C)CCCC1(C)C
InChIInChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3
InChIKeyPUUCZCJOATUHNE-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1,3-trimethylcyclohexane?
The IUPAC name of 2-butyl-1,1,3-trimethylcyclohexane (CID 549926) is 2-butyl-1,1,3-trimethylcyclohexane.
What is the SMILES notation for 2-butyl-1,1,3-trimethylcyclohexane?
The canonical SMILES for 2-butyl-1,1,3-trimethylcyclohexane is CCCCC1C(C)CCCC1(C)C.
What is the InChIKey of 2-butyl-1,1,3-trimethylcyclohexane?
The InChIKey is PUUCZCJOATUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-butyl-1,1,3-trimethylcyclohexane?
2-butyl-1,1,3-trimethylcyclohexane has a molecular weight of 182.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 549926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).