methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate

C7H10O5 — CID 170344973

IUPACmethyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate
SMILESCO/C=C(/C(=O)CO)C(=O)OC
InChIInChI=1S/C7H10O5/c1-11-4-5(6(9)3-8)7(10)12-2/h4,8H,3H2,1-2H3/b5-4-
InChIKeyCWUURVHYRSBSRN-PLNGDYQASA-N
MW174.15 g/mol
LogP-0.75
Rot. Bonds4

About methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate

methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate (PubChem CID 170344973) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate
PubChem CID170344973
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namemethyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate
SMILESCO/C=C(/C(=O)CO)C(=O)OC
InChIInChI=1S/C7H10O5/c1-11-4-5(6(9)3-8)7(10)12-2/h4,8H,3H2,1-2H3/b5-4-
InChIKeyCWUURVHYRSBSRN-PLNGDYQASA-N
XLogP-0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(hydroxymethoxymethylidene)propanedioate
CID 153407032
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 150262528
methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 144942473
propan-2-yl 2-(methoxymethylidene)-3-oxopentanoate
CID 54412808
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
(4-methoxy-3-methoxycarbonyl-4-oxobut-2-enyl)-dimethylsulfanium
CID 139727571
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
dimethyl 2-(formyloxymethylidene)propanedioate
CID 54473959
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
methyl 2-ethoxy-3-methoxyprop-2-enoate
CID 174521396
methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate?
The IUPAC name of methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate (CID 170344973) is methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate is CO/C=C(/C(=O)CO)C(=O)OC.
What is the InChIKey of methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate?
The InChIKey is CWUURVHYRSBSRN-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O5/c1-11-4-5(6(9)3-8)7(10)12-2/h4,8H,3H2,1-2H3/b5-4-.
What are the key properties of methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate?
methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate has a molecular weight of 174.15 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-hydroxy-2-(methoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 170344973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).