1,3-diethoxy-3-methylbutan-2-one

C9H18O3 — CID 116710340

IUPAC1,3-diethoxy-3-methylbutan-2-one
SMILESCCOCC(=O)C(C)(C)OCC
InChIInChI=1S/C9H18O3/c1-5-11-7-8(10)9(3,4)12-6-2/h5-7H2,1-4H3
InChIKeyLZHFXPWSKWWPPL-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.41
Rot. Bonds6

About 1,3-diethoxy-3-methylbutan-2-one

1,3-diethoxy-3-methylbutan-2-one (PubChem CID 116710340) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,3-diethoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1,3-diethoxy-3-methylbutan-2-one
PubChem CID116710340
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,3-diethoxy-3-methylbutan-2-one
SMILESCCOCC(=O)C(C)(C)OCC
InChIInChI=1S/C9H18O3/c1-5-11-7-8(10)9(3,4)12-6-2/h5-7H2,1-4H3
InChIKeyLZHFXPWSKWWPPL-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-diethoxy-3,3-bis(2-ethoxyacetyl)pentane-2,4-dione
CID 20715511
4-amino-1-ethoxy-3,3-dimethylbutan-2-one
CID 116599948
2-ethoxy-2-methyl-5-methylideneheptan-3-one
CID 116710259
7-amino-2-ethoxy-2-methylheptan-3-one
CID 146555054
1-(2-ethoxyethoxy)-3,3-dimethylbutan-2-one;methane
CID 158371084
2-(2-ethoxypropan-2-yloxy)acetic acid
CID 89112124
2-ethoxyacetic acid
CID 159744705
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
bis(2-ethoxypropan-2-yl) carbonate
CID 87247770
2,2-diethoxypentan-3-one
CID 163406008
2-ethoxy-2-(2-ethoxypropan-2-yloxy)propane
CID 87328218
carbonic acid;2-ethoxyacetic acid
CID 174869478

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-3-methylbutan-2-one?
The IUPAC name of 1,3-diethoxy-3-methylbutan-2-one (CID 116710340) is 1,3-diethoxy-3-methylbutan-2-one.
What is the SMILES notation for 1,3-diethoxy-3-methylbutan-2-one?
The canonical SMILES for 1,3-diethoxy-3-methylbutan-2-one is CCOCC(=O)C(C)(C)OCC.
What is the InChIKey of 1,3-diethoxy-3-methylbutan-2-one?
The InChIKey is LZHFXPWSKWWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-11-7-8(10)9(3,4)12-6-2/h5-7H2,1-4H3.
What are the key properties of 1,3-diethoxy-3-methylbutan-2-one?
1,3-diethoxy-3-methylbutan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-3-methylbutan-2-one is sourced from PubChem (CID 116710340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).