1-butan-2-yl-2-methylcyclohexane;hexane

C17H36 — CID 143477075

IUPAC1-butan-2-yl-2-methylcyclohexane;hexane
SMILESCCC(C)C1CCCCC1C.CCCCCC
InChIInChI=1S/C11H22.C6H14/c1-4-9(2)11-8-6-5-7-10(11)3;1-3-5-6-4-2/h9-11H,4-8H2,1-3H3;3-6H2,1-2H3
InChIKeyWSPQDCWGJNFLAR-UHFFFAOYSA-N
MW240.47 g/mol
LogP6.45
Rot. Bonds5

About 1-butan-2-yl-2-methylcyclohexane;hexane

1-butan-2-yl-2-methylcyclohexane;hexane (PubChem CID 143477075) has the molecular formula C17H36 and a molecular weight of 240.47 g/mol. Its IUPAC name is 1-butan-2-yl-2-methylcyclohexane;hexane.

Molecular Properties

Compound Name1-butan-2-yl-2-methylcyclohexane;hexane
PubChem CID143477075
Molecular FormulaC17H36
Molecular Weight240.47 g/mol
Exact Mass240.28
IUPAC Name1-butan-2-yl-2-methylcyclohexane;hexane
SMILESCCC(C)C1CCCCC1C.CCCCCC
InChIInChI=1S/C11H22.C6H14/c1-4-9(2)11-8-6-5-7-10(11)3;1-3-5-6-4-2/h9-11H,4-8H2,1-3H3;3-6H2,1-2H3
InChIKeyWSPQDCWGJNFLAR-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.47
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane
CID 123447024
cis-(1R,2R)-1-methyl-2-pentan-2-ylcyclopentane
CID 54158802
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
1-methyl-2-(4-methylhexan-2-yl)cyclopentane
CID 123800434
butan-2-ylcyclohexane;heptane
CID 143477095
1-methyl-2-(4-methylhexan-3-yl)cyclohexane
CID 91437485
trans-(1R,2S)-2-butan-2-ylcyclohexan-1-amine
CID 22853538
2-butan-2-ylcycloheptan-1-ol
CID 23148884
1-(2-methylcyclohexyl)propan-1-amine
CID 79307565
1-(2-methylcyclopentyl)heptan-1-amine
CID 107188178
1-(2-methylcyclopentyl)heptan-1-ol
CID 15118791
2-butan-2-yl-1,3-dimethylcyclohexane
CID 123219049

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methylcyclohexane;hexane?
The IUPAC name of 1-butan-2-yl-2-methylcyclohexane;hexane (CID 143477075) is 1-butan-2-yl-2-methylcyclohexane;hexane.
What is the SMILES notation for 1-butan-2-yl-2-methylcyclohexane;hexane?
The canonical SMILES for 1-butan-2-yl-2-methylcyclohexane;hexane is CCC(C)C1CCCCC1C.CCCCCC.
What is the InChIKey of 1-butan-2-yl-2-methylcyclohexane;hexane?
The InChIKey is WSPQDCWGJNFLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.C6H14/c1-4-9(2)11-8-6-5-7-10(11)3;1-3-5-6-4-2/h9-11H,4-8H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-methylcyclohexane;hexane?
1-butan-2-yl-2-methylcyclohexane;hexane has a molecular weight of 240.47 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methylcyclohexane;hexane is sourced from PubChem (CID 143477075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).