4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one

C13H24O3 — CID 116747011

IUPAC4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one
SMILESCCOC(C)(CC)C(=O)CCC1CCCO1
InChIInChI=1S/C13H24O3/c1-4-13(3,16-5-2)12(14)9-8-11-7-6-10-15-11/h11H,4-10H2,1-3H3
InChIKeyZQIFDDWXAZHIHJ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.72
Rot. Bonds7

About 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one

4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one (PubChem CID 116747011) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one.

Molecular Properties

Compound Name4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one
PubChem CID116747011
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one
SMILESCCOC(C)(CC)C(=O)CCC1CCCO1
InChIInChI=1S/C13H24O3/c1-4-13(3,16-5-2)12(14)9-8-11-7-6-10-15-11/h11H,4-10H2,1-3H3
InChIKeyZQIFDDWXAZHIHJ-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethylbutyl 3-(oxolan-2-yl)propanoate
CID 78863605
4-ethoxy-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 116713726
diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
CID 103973035
tert-butyl 2-[methyl-[3-[(2R)-oxolan-2-yl]propanoyl]amino]acetate
CID 100668130
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806
N-(1-hydroxy-2-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 64555819
5-ethoxy-5-methyl-1-(oxolan-2-yl)heptan-4-ol
CID 116752270
3-methyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166780
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
N-(2-hydroxy-2-methylpentyl)-3-(oxolan-2-yl)propanamide
CID 113246007
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
N-cyclopropyl-N-(4-ethylcyclohexyl)-3-(oxolan-2-yl)propanamide
CID 78860233

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one?
The IUPAC name of 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one (CID 116747011) is 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one.
What is the SMILES notation for 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one?
The canonical SMILES for 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one is CCOC(C)(CC)C(=O)CCC1CCCO1.
What is the InChIKey of 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one?
The InChIKey is ZQIFDDWXAZHIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-13(3,16-5-2)12(14)9-8-11-7-6-10-15-11/h11H,4-10H2,1-3H3.
What are the key properties of 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one?
4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one is sourced from PubChem (CID 116747011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).