2-methylhexan-3-one;propan-2-ylcyclohexane

C16H32O — CID 166117967

IUPAC2-methylhexan-3-one;propan-2-ylcyclohexane
SMILESCC(C)C1CCCCC1.CCCC(=O)C(C)C
InChIInChI=1S/C9H18.C7H14O/c1-8(2)9-6-4-3-5-7-9;1-4-5-7(8)6(2)3/h8-9H,3-7H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyDXLVCQPBLXXULE-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.23
Rot. Bonds4

About 2-methylhexan-3-one;propan-2-ylcyclohexane

2-methylhexan-3-one;propan-2-ylcyclohexane (PubChem CID 166117967) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is 2-methylhexan-3-one;propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-methylhexan-3-one;propan-2-ylcyclohexane
PubChem CID166117967
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Name2-methylhexan-3-one;propan-2-ylcyclohexane
SMILESCC(C)C1CCCCC1.CCCC(=O)C(C)C
InChIInChI=1S/C9H18.C7H14O/c1-8(2)9-6-4-3-5-7-9;1-4-5-7(8)6(2)3/h8-9H,3-7H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyDXLVCQPBLXXULE-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-cycloheptyl-1-ethoxypentan-2-one
CID 83226001
propane;propan-2-ylcyclopentane
CID 91615250
methane;propan-2-ylcyclotetradecane
CID 159882779
butanoic acid;1-cyclohexylethyl acetate
CID 175401865
2-methyl-6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one
CID 155706991
4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane
CID 177028159
ethane;methylcyclohexane;2-methylpentan-3-one
CID 177135941
ethane;methane;propan-2-ylcyclohexane
CID 169430642
(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane
CID 156791774
1-cyclohexyl-1-hydroxy-4-methylheptan-2-one
CID 103457590
1-cycloheptylbutan-1-one
CID 54353743
2-cyclohexyl-4-methylpentan-3-one
CID 14086898

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-3-one;propan-2-ylcyclohexane?
The IUPAC name of 2-methylhexan-3-one;propan-2-ylcyclohexane (CID 166117967) is 2-methylhexan-3-one;propan-2-ylcyclohexane.
What is the SMILES notation for 2-methylhexan-3-one;propan-2-ylcyclohexane?
The canonical SMILES for 2-methylhexan-3-one;propan-2-ylcyclohexane is CC(C)C1CCCCC1.CCCC(=O)C(C)C.
What is the InChIKey of 2-methylhexan-3-one;propan-2-ylcyclohexane?
The InChIKey is DXLVCQPBLXXULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C7H14O/c1-8(2)9-6-4-3-5-7-9;1-4-5-7(8)6(2)3/h8-9H,3-7H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 2-methylhexan-3-one;propan-2-ylcyclohexane?
2-methylhexan-3-one;propan-2-ylcyclohexane has a molecular weight of 240.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-3-one;propan-2-ylcyclohexane is sourced from PubChem (CID 166117967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).