4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene

C16H30 — CID 91362979

IUPAC4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene
SMILESCC1=C(C(C)C(C)C)CCC(C(C)(C)C)C1
InChIInChI=1S/C16H30/c1-11(2)13(4)15-9-8-14(10-12(15)3)16(5,6)7/h11,13-14H,8-10H2,1-7H3
InChIKeyCWVOAHZRWNCYEU-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.44
Rot. Bonds2

About 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene

4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene (PubChem CID 91362979) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene
PubChem CID91362979
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene
SMILESCC1=C(C(C)C(C)C)CCC(C(C)(C)C)C1
InChIInChI=1S/C16H30/c1-11(2)13(4)15-9-8-14(10-12(15)3)16(5,6)7/h11,13-14H,8-10H2,1-7H3
InChIKeyCWVOAHZRWNCYEU-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene?
The IUPAC name of 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene (CID 91362979) is 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene.
What is the SMILES notation for 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene?
The canonical SMILES for 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene is CC1=C(C(C)C(C)C)CCC(C(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene?
The InChIKey is CWVOAHZRWNCYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-11(2)13(4)15-9-8-14(10-12(15)3)16(5,6)7/h11,13-14H,8-10H2,1-7H3.
What are the key properties of 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene?
4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene has a molecular weight of 222.42 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1-(3-methylbutan-2-yl)cyclohexene is sourced from PubChem (CID 91362979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).