(3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one

C11H18O2 — CID 67334199

IUPAC(3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one
SMILESCC[C@@H]1CCC(=CO)C(=O)C1(C)C
InChIInChI=1S/C11H18O2/c1-4-9-6-5-8(7-12)10(13)11(9,2)3/h7,9,12H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyXPHVJMBRWHNMMF-SECBINFHSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds1

About (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one

(3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one (PubChem CID 67334199) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one
PubChem CID67334199
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one
SMILESCC[C@@H]1CCC(=CO)C(=O)C1(C)C
InChIInChI=1S/C11H18O2/c1-4-9-6-5-8(7-12)10(13)11(9,2)3/h7,9,12H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyXPHVJMBRWHNMMF-SECBINFHSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
(2E,5S,8aS)-6-hydroxy-5,8a-dimethyl-2-propylidene-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-one
CID 149162667
(3Z)-5-ethyl-3-(hydroxymethylidene)oxolan-2-one
CID 121227205
4-ethyl-3,3-dimethylpyrrolidin-2-one
CID 144542846
3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid
CID 175560562
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 10397190
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
CID 142378260
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one
CID 134231832

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one?
The IUPAC name of (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one (CID 67334199) is (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one?
The canonical SMILES for (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one is CC[C@@H]1CCC(=CO)C(=O)C1(C)C.
What is the InChIKey of (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one?
The InChIKey is XPHVJMBRWHNMMF-SECBINFHSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-9-6-5-8(7-12)10(13)11(9,2)3/h7,9,12H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one?
(3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-6-(hydroxymethylidene)-2,2-dimethylcyclohexan-1-one is sourced from PubChem (CID 67334199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).