2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one

C12H22O2 — CID 23443087

IUPAC2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(C)C(C(C)O)C1=O
InChIInChI=1S/C12H22O2/c1-7(2)10-6-5-8(3)11(9(4)13)12(10)14/h7-11,13H,5-6H2,1-4H3
InChIKeyYTIRVAUWFZOPCF-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.25
Rot. Bonds2

About 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one

2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 23443087) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID23443087
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(C)C(C(C)O)C1=O
InChIInChI=1S/C12H22O2/c1-7(2)10-6-5-8(3)11(9(4)13)12(10)14/h7-11,13H,5-6H2,1-4H3
InChIKeyYTIRVAUWFZOPCF-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 23443087) is 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(C)C(C(C)O)C1=O.
What is the InChIKey of 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is YTIRVAUWFZOPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7(2)10-6-5-8(3)11(9(4)13)12(10)14/h7-11,13H,5-6H2,1-4H3.
What are the key properties of 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 23443087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).