3-tert-butyl-1,2,3-trimethylcyclohexene;ethane

C15H30 — CID 145450127

IUPAC3-tert-butyl-1,2,3-trimethylcyclohexene;ethane
SMILESCC.CC1=C(C)C(C)(C(C)(C)C)CCC1
InChIInChI=1S/C13H24.C2H6/c1-10-8-7-9-13(6,11(10)2)12(3,4)5;1-2/h7-9H2,1-6H3;1-2H3
InChIKeyKFAHHCDERGHULN-UHFFFAOYSA-N
MW210.40 g/mol
LogP5.59
Rot. Bonds

About 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane

3-tert-butyl-1,2,3-trimethylcyclohexene;ethane (PubChem CID 145450127) has the molecular formula C15H30 and a molecular weight of 210.40 g/mol. Its IUPAC name is 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane.

Molecular Properties

Compound Name3-tert-butyl-1,2,3-trimethylcyclohexene;ethane
PubChem CID145450127
Molecular FormulaC15H30
Molecular Weight210.40 g/mol
Exact Mass210.23
IUPAC Name3-tert-butyl-1,2,3-trimethylcyclohexene;ethane
SMILESCC.CC1=C(C)C(C)(C(C)(C)C)CCC1
InChIInChI=1S/C13H24.C2H6/c1-10-8-7-9-13(6,11(10)2)12(3,4)5;1-2/h7-9H2,1-6H3;1-2H3
InChIKeyKFAHHCDERGHULN-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.40
LogP ≤ 55.59
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 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane?
The IUPAC name of 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane (CID 145450127) is 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane.
What is the SMILES notation for 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane?
The canonical SMILES for 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane is CC.CC1=C(C)C(C)(C(C)(C)C)CCC1.
What is the InChIKey of 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane?
The InChIKey is KFAHHCDERGHULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24.C2H6/c1-10-8-7-9-13(6,11(10)2)12(3,4)5;1-2/h7-9H2,1-6H3;1-2H3.
What are the key properties of 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane?
3-tert-butyl-1,2,3-trimethylcyclohexene;ethane has a molecular weight of 210.40 g/mol, XLogP of 5.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,3-trimethylcyclohexene;ethane is sourced from PubChem (CID 145450127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).