4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid

C13H16O10 — CID 54510502

IUPAC4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC(CO)(CO)COC(=O)C=CC(=O)O
InChIInChI=1S/C13H16O10/c14-5-13(6-15,7-22-11(20)3-1-9(16)17)8-23-12(21)4-2-10(18)19/h1-4,14-15H,5-8H2,(H,16,17)(H,18,19)
InChIKeyYITQJAHVQQYZAS-UHFFFAOYSA-N
MW332.26 g/mol
LogP-1.67
Rot. Bonds10

About 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid

4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid (PubChem CID 54510502) has the molecular formula C13H16O10 and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
PubChem CID54510502
Molecular FormulaC13H16O10
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Name4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC(CO)(CO)COC(=O)C=CC(=O)O
InChIInChI=1S/C13H16O10/c14-5-13(6-15,7-22-11(20)3-1-9(16)17)8-23-12(21)4-2-10(18)19/h1-4,14-15H,5-8H2,(H,16,17)(H,18,19)
InChIKeyYITQJAHVQQYZAS-UHFFFAOYSA-N
XLogP-1.67
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
CID 21117860
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 54331608
(E)-4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 19785755
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid (CID 54510502) is 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCC(CO)(CO)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid?
The InChIKey is YITQJAHVQQYZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O10/c14-5-13(6-15,7-22-11(20)3-1-9(16)17)8-23-12(21)4-2-10(18)19/h1-4,14-15H,5-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid?
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid has a molecular weight of 332.26 g/mol, XLogP of -1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54510502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).