3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene

C17H32O — CID 71054102

IUPAC3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene
SMILESCCC(C)(C)OC1C=CC(C(C)C(C)(C)C)CC1
InChIInChI=1S/C17H32O/c1-8-17(6,7)18-15-11-9-14(10-12-15)13(2)16(3,4)5/h9,11,13-15H,8,10,12H2,1-7H3
InChIKeyOOVCLKPFWNKZQK-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.21
Rot. Bonds4

About 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene

3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene (PubChem CID 71054102) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene
PubChem CID71054102
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene
SMILESCCC(C)(C)OC1C=CC(C(C)C(C)(C)C)CC1
InChIInChI=1S/C17H32O/c1-8-17(6,7)18-15-11-9-14(10-12-15)13(2)16(3,4)5/h9,11,13-15H,8,10,12H2,1-7H3
InChIKeyOOVCLKPFWNKZQK-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene (CID 71054102) is 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene is CCC(C)(C)OC1C=CC(C(C)C(C)(C)C)CC1.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene?
The InChIKey is OOVCLKPFWNKZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-8-17(6,7)18-15-11-9-14(10-12-15)13(2)16(3,4)5/h9,11,13-15H,8,10,12H2,1-7H3.
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene?
3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene has a molecular weight of 252.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-6-(2-methylbutan-2-yloxy)cyclohexene is sourced from PubChem (CID 71054102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).