(2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one

C13H24O3 — CID 155284060

IUPAC(2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one
SMILESCCOC(OCC)[C@@H]1CCC(C)(C)CC1=O
InChIInChI=1S/C13H24O3/c1-5-15-12(16-6-2)10-7-8-13(3,4)9-11(10)14/h10,12H,5-9H2,1-4H3/t10-/m1/s1
InChIKeySQQBMROHOYUNEU-SNVBAGLBSA-N
MW228.33 g/mol
LogP2.78
Rot. Bonds5

About (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one

(2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one (PubChem CID 155284060) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one
PubChem CID155284060
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one
SMILESCCOC(OCC)[C@@H]1CCC(C)(C)CC1=O
InChIInChI=1S/C13H24O3/c1-5-15-12(16-6-2)10-7-8-13(3,4)9-11(10)14/h10,12H,5-9H2,1-4H3/t10-/m1/s1
InChIKeySQQBMROHOYUNEU-SNVBAGLBSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(diethoxymethyl)cyclopropan-1-one
CID 134937262
7-(1-ethoxyethyl)spiro[3.5]nonan-8-one
CID 160968155
2-(diethoxymethyl)-4-methylcyclohexan-1-one
CID 115480722
2-(diethoxymethyl)-6-methylcyclohexan-1-one
CID 12721722
6-(diethoxymethyl)cyclohex-2-en-1-one
CID 12721731
trans-(2S,5S)-5-methyl-2-propan-2-yl-5-sulfanylcyclohexan-1-one
CID 71587112
2-(diethoxymethyl)-4-phenylcyclohexan-1-one
CID 115480729
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 146004628
2-[1,3-diethoxy-3-(2-oxocyclohexyl)propyl]cyclohexan-1-one
CID 13445935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one (CID 155284060) is (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one is CCOC(OCC)[C@@H]1CCC(C)(C)CC1=O.
What is the InChIKey of (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one?
The InChIKey is SQQBMROHOYUNEU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-15-12(16-6-2)10-7-8-13(3,4)9-11(10)14/h10,12H,5-9H2,1-4H3/t10-/m1/s1.
What are the key properties of (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one?
(2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethoxymethyl)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 155284060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).