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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Related Compounds

(2S)-2-tert-butyl-2-methylcyclopentan-1-one
CID 58159062
3,3-difluoro-1,2-dimethylcyclopentene
CID 134254541
1,2,3-trimethylcyclotetradeca-2,11-dien-1-ol
CID 70586341
3,3-difluoro-2-iodo-1-methylcyclohexene
CID 174179725
6-bromo-2-tert-butyl-2-methylcyclohexan-1-one
CID 90138291
1,2,3-trimethylcyclopent-2-en-1-amine
CID 145499311
(1Z)-1,2,3,3,6-pentamethylcyclooctene
CID 142284308
trimethyl-(2,6,6-trimethylcyclohexen-1-yl)silane
CID 125488948
2-methyl-4-(1,2,3-trimethylcyclohex-2-en-1-yl)butanal
CID 175541609
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
1-tert-butylcyclooctan-1-ol
CID 12697683

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).