2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one

C12H22O2 — CID 14919732

IUPAC2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one
SMILESCCC(C)(O)C(=O)C1(C)CCCCC1
InChIInChI=1S/C12H22O2/c1-4-12(3,14)10(13)11(2)8-6-5-7-9-11/h14H,4-9H2,1-3H3
InChIKeyXDSNLCWJODCAEB-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.69
Rot. Bonds3

About 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one

2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one (PubChem CID 14919732) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one
PubChem CID14919732
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one
SMILESCCC(C)(O)C(=O)C1(C)CCCCC1
InChIInChI=1S/C12H22O2/c1-4-12(3,14)10(13)11(2)8-6-5-7-9-11/h14H,4-9H2,1-3H3
InChIKeyXDSNLCWJODCAEB-UHFFFAOYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one (CID 14919732) is 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one is CCC(C)(O)C(=O)C1(C)CCCCC1.
What is the InChIKey of 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one?
The InChIKey is XDSNLCWJODCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-12(3,14)10(13)11(2)8-6-5-7-9-11/h14H,4-9H2,1-3H3.
What are the key properties of 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one?
2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-(1-methylcyclohexyl)butan-1-one is sourced from PubChem (CID 14919732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).