6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene

C20H38O — CID 118242739

IUPAC6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene
SMILESCCC(C)C1C=CC(CCC(C)(C)C)C(OC(C)(C)C)C1
InChIInChI=1S/C20H38O/c1-9-15(2)17-11-10-16(12-13-19(3,4)5)18(14-17)21-20(6,7)8/h10-11,15-18H,9,12-14H2,1-8H3
InChIKeyNRDQTNITDKGFMG-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.23
Rot. Bonds5

About 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene

6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene (PubChem CID 118242739) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene.

Molecular Properties

Compound Name6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene
PubChem CID118242739
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene
SMILESCCC(C)C1C=CC(CCC(C)(C)C)C(OC(C)(C)C)C1
InChIInChI=1S/C20H38O/c1-9-15(2)17-11-10-16(12-13-19(3,4)5)18(14-17)21-20(6,7)8/h10-11,15-18H,9,12-14H2,1-8H3
InChIKeyNRDQTNITDKGFMG-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.23
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 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene?
The IUPAC name of 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene (CID 118242739) is 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene.
What is the SMILES notation for 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene?
The canonical SMILES for 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene is CCC(C)C1C=CC(CCC(C)(C)C)C(OC(C)(C)C)C1.
What is the InChIKey of 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene?
The InChIKey is NRDQTNITDKGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-9-15(2)17-11-10-16(12-13-19(3,4)5)18(14-17)21-20(6,7)8/h10-11,15-18H,9,12-14H2,1-8H3.
What are the key properties of 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene?
6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene has a molecular weight of 294.52 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-3-(3,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]cyclohexene is sourced from PubChem (CID 118242739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).