4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid

C11H18O6 — CID 90736965

IUPAC4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid
SMILESCCOC(C)(OCC)OC(=O)C(C)=CC(=O)O
InChIInChI=1S/C11H18O6/c1-5-15-11(4,16-6-2)17-10(14)8(3)7-9(12)13/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyQNQMUVKXBCTURY-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.31
Rot. Bonds7

About 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid

4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 90736965) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid
PubChem CID90736965
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid
SMILESCCOC(C)(OCC)OC(=O)C(C)=CC(=O)O
InChIInChI=1S/C11H18O6/c1-5-15-11(4,16-6-2)17-10(14)8(3)7-9(12)13/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyQNQMUVKXBCTURY-UHFFFAOYSA-N
XLogP1.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1,1,1-triethoxyethane
CID 90101940
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
bis(1,1-diethoxyethyl) pentanedioate
CID 20572027
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 87317559
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87894319
(E)-3-methyl-4-oxo-4-tributylsilyloxybut-2-enoic acid
CID 19079956
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid (CID 90736965) is 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid is CCOC(C)(OCC)OC(=O)C(C)=CC(=O)O.
What is the InChIKey of 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is QNQMUVKXBCTURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-15-11(4,16-6-2)17-10(14)8(3)7-9(12)13/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid?
4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 90736965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).