1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane

C16H30 — CID 123349329

IUPAC1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane
SMILESC=C(C)C(C)CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30/c1-12(2)13(3)11-14-7-9-15(10-8-14)16(4,5)6/h13-15H,1,7-11H2,2-6H3
InChIKeyCAXTYJPIHWTNOQ-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.44
Rot. Bonds3

About 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane

1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane (PubChem CID 123349329) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane
PubChem CID123349329
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane
SMILESC=C(C)C(C)CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30/c1-12(2)13(3)11-14-7-9-15(10-8-14)16(4,5)6/h13-15H,1,7-11H2,2-6H3
InChIKeyCAXTYJPIHWTNOQ-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.44
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 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane?
The IUPAC name of 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane (CID 123349329) is 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane is C=C(C)C(C)CC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane?
The InChIKey is CAXTYJPIHWTNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-12(2)13(3)11-14-7-9-15(10-8-14)16(4,5)6/h13-15H,1,7-11H2,2-6H3.
What are the key properties of 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane?
1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane has a molecular weight of 222.42 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,3-dimethylbut-3-enyl)cyclohexane is sourced from PubChem (CID 123349329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).