4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate

C11H16O7 — CID 122664328

IUPAC4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CO)(CO)C(C)=O
InChIInChI=1S/C11H16O7/c1-8(14)11(5-12,6-13)7-18-10(16)4-3-9(15)17-2/h3-4,12-13H,5-7H2,1-2H3/b4-3+
InChIKeyZRLCGURZTLXCBA-ONEGZZNKSA-N
MW260.24 g/mol
LogP-1.18
Rot. Bonds7

About 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664328) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664328
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CO)(CO)C(C)=O
InChIInChI=1S/C11H16O7/c1-8(14)11(5-12,6-13)7-18-10(16)4-3-9(15)17-2/h3-4,12-13H,5-7H2,1-2H3/b4-3+
InChIKeyZRLCGURZTLXCBA-ONEGZZNKSA-N
XLogP-1.18
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
CID 87451250
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469

Frequently Asked Questions

What is the IUPAC name of 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate (CID 122664328) is 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(CO)(CO)C(C)=O.
What is the InChIKey of 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is ZRLCGURZTLXCBA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16O7/c1-8(14)11(5-12,6-13)7-18-10(16)4-3-9(15)17-2/h3-4,12-13H,5-7H2,1-2H3/b4-3+.
What are the key properties of 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 260.24 g/mol, XLogP of -1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).