2-butyl-1,3,3-trimethylcyclohexene

C13H24 — CID 596705

IUPAC2-butyl-1,3,3-trimethylcyclohexene
SMILESCCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-10H2,1-4H3
InChIKeyGYFOADHQXSZNPW-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.70
Rot. Bonds3

About 2-butyl-1,3,3-trimethylcyclohexene

2-butyl-1,3,3-trimethylcyclohexene (PubChem CID 596705) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 2-butyl-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-butyl-1,3,3-trimethylcyclohexene
PubChem CID596705
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name2-butyl-1,3,3-trimethylcyclohexene
SMILESCCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-10H2,1-4H3
InChIKeyGYFOADHQXSZNPW-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-butyl-1,3,3-trimethylcyclohexene (CID 596705) is 2-butyl-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-butyl-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-butyl-1,3,3-trimethylcyclohexene is CCCCC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-butyl-1,3,3-trimethylcyclohexene?
The InChIKey is GYFOADHQXSZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-10H2,1-4H3.
What are the key properties of 2-butyl-1,3,3-trimethylcyclohexene?
2-butyl-1,3,3-trimethylcyclohexene has a molecular weight of 180.33 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 596705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).