4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid

C7H10O6 — CID 54038335

IUPAC4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC(O)CO
InChIInChI=1S/C7H10O6/c8-3-5(9)4-13-7(12)2-1-6(10)11/h1-2,5,8-9H,3-4H2,(H,10,11)
InChIKeyLKNWQTLPRGTVEO-UHFFFAOYSA-N
MW190.15 g/mol
LogP-1.48
Rot. Bonds5

About 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid

4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid (PubChem CID 54038335) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
PubChem CID54038335
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCC(O)CO
InChIInChI=1S/C7H10O6/c8-3-5(9)4-13-7(12)2-1-6(10)11/h1-2,5,8-9H,3-4H2,(H,10,11)
InChIKeyLKNWQTLPRGTVEO-UHFFFAOYSA-N
XLogP-1.48
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 89216787
3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid
CID 118523589
bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
CID 175166469
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
CID 148549540
4-[(2S,3S,4R,5R)-2,3-bis(3-carboxyprop-2-enoyloxy)-4,5,6-trihydroxyhexoxy]-4-oxobut-2-enoic acid
CID 91449850
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid (CID 54038335) is 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid?
The InChIKey is LKNWQTLPRGTVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c8-3-5(9)4-13-7(12)2-1-6(10)11/h1-2,5,8-9H,3-4H2,(H,10,11).
What are the key properties of 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid?
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid has a molecular weight of 190.15 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54038335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).