1-ethoxy-1-methoxy-4-methylpentan-3-one

C9H18O3 — CID 145414514

IUPAC1-ethoxy-1-methoxy-4-methylpentan-3-one
SMILESCCOC(CC(=O)C(C)C)OC
InChIInChI=1S/C9H18O3/c1-5-12-9(11-4)6-8(10)7(2)3/h7,9H,5-6H2,1-4H3
InChIKeyGRWZQCGZLMUHEN-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds6

About 1-ethoxy-1-methoxy-4-methylpentan-3-one

1-ethoxy-1-methoxy-4-methylpentan-3-one (PubChem CID 145414514) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-ethoxy-1-methoxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1-ethoxy-1-methoxy-4-methylpentan-3-one
PubChem CID145414514
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-ethoxy-1-methoxy-4-methylpentan-3-one
SMILESCCOC(CC(=O)C(C)C)OC
InChIInChI=1S/C9H18O3/c1-5-12-9(11-4)6-8(10)7(2)3/h7,9H,5-6H2,1-4H3
InChIKeyGRWZQCGZLMUHEN-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.61
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

ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053
3,3-diethoxypropanoyl chloride
CID 86719470
6-fluoro-5-(fluoromethyl)-2-methylhexan-3-one
CID 158464298
ethyl (2S)-2-acetyl-5-methyl-4-oxohexanoate
CID 124668599
5-hydroxy-2-methylhexan-3-one
CID 536853
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
2-methyl-5-propyloctan-3-one
CID 130340917
1,1,1-trichloro-4,4-diethoxybutan-2-one
CID 131860335
1,1-dimethoxyheptan-3-one
CID 10397274
2-ethoxy-5-methylheptan-3-one
CID 64540469
4,4-diethoxy-2-methylbutanamide
CID 90312844
carbonic acid;1,1-diethoxyethane
CID 87827362

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-methoxy-4-methylpentan-3-one?
The IUPAC name of 1-ethoxy-1-methoxy-4-methylpentan-3-one (CID 145414514) is 1-ethoxy-1-methoxy-4-methylpentan-3-one.
What is the SMILES notation for 1-ethoxy-1-methoxy-4-methylpentan-3-one?
The canonical SMILES for 1-ethoxy-1-methoxy-4-methylpentan-3-one is CCOC(CC(=O)C(C)C)OC.
What is the InChIKey of 1-ethoxy-1-methoxy-4-methylpentan-3-one?
The InChIKey is GRWZQCGZLMUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-12-9(11-4)6-8(10)7(2)3/h7,9H,5-6H2,1-4H3.
What are the key properties of 1-ethoxy-1-methoxy-4-methylpentan-3-one?
1-ethoxy-1-methoxy-4-methylpentan-3-one has a molecular weight of 174.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-methoxy-4-methylpentan-3-one is sourced from PubChem (CID 145414514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).