(3S)-3-ethoxy-3-methoxybutan-2-one

C7H14O3 — CID 89113012

IUPAC(3S)-3-ethoxy-3-methoxybutan-2-one
SMILESCCO[C@](C)(OC)C(C)=O
InChIInChI=1S/C7H14O3/c1-5-10-7(3,9-4)6(2)8/h5H2,1-4H3/t7-/m0/s1
InChIKeyGFZUQXHYAUPPHT-ZETCQYMHSA-N
MW146.19 g/mol
LogP0.97
Rot. Bonds4

About (3S)-3-ethoxy-3-methoxybutan-2-one

(3S)-3-ethoxy-3-methoxybutan-2-one (PubChem CID 89113012) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-methoxybutan-2-one.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-methoxybutan-2-one
PubChem CID89113012
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(3S)-3-ethoxy-3-methoxybutan-2-one
SMILESCCO[C@](C)(OC)C(C)=O
InChIInChI=1S/C7H14O3/c1-5-10-7(3,9-4)6(2)8/h5H2,1-4H3/t7-/m0/s1
InChIKeyGFZUQXHYAUPPHT-ZETCQYMHSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.97
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

2,2-diethoxypentan-3-one
CID 163406008
4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid
CID 173197210
acetic acid;1,1,1-triethoxyethane
CID 90101940
bromo 2,2-diethoxypropanoate
CID 130407829
3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
3,3-dipentoxybutan-2-one
CID 163406006
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
2-ethoxypropan-2-yl acetate
CID 19889183
methyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 174889693
3-methoxy-3-methylhexan-2-one
CID 83225432
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
2,2-diethoxy-3-oxobutanenitrile
CID 57185077

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-methoxybutan-2-one?
The IUPAC name of (3S)-3-ethoxy-3-methoxybutan-2-one (CID 89113012) is (3S)-3-ethoxy-3-methoxybutan-2-one.
What is the SMILES notation for (3S)-3-ethoxy-3-methoxybutan-2-one?
The canonical SMILES for (3S)-3-ethoxy-3-methoxybutan-2-one is CCO[C@](C)(OC)C(C)=O.
What is the InChIKey of (3S)-3-ethoxy-3-methoxybutan-2-one?
The InChIKey is GFZUQXHYAUPPHT-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14O3/c1-5-10-7(3,9-4)6(2)8/h5H2,1-4H3/t7-/m0/s1.
What are the key properties of (3S)-3-ethoxy-3-methoxybutan-2-one?
(3S)-3-ethoxy-3-methoxybutan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-methoxybutan-2-one is sourced from PubChem (CID 89113012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).