3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid

C7H10O6 — CID 22167122

IUPAC3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(O)O
InChIInChI=1S/C7H10O6/c1-4(2-5(8)9)7(12)13-3-6(10)11/h6,10-11H,1-3H2,(H,8,9)
InChIKeyRRILLJYFCDJMIS-UHFFFAOYSA-N
MW190.15 g/mol
LogP-1.13
Rot. Bonds5

About 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid

3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid (PubChem CID 22167122) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
PubChem CID22167122
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(O)O
InChIInChI=1S/C7H10O6/c1-4(2-5(8)9)7(12)13-3-6(10)11/h6,10-11H,1-3H2,(H,8,9)
InChIKeyRRILLJYFCDJMIS-UHFFFAOYSA-N
XLogP-1.13
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 ≤ 5-1.13
H-Bond Donors ≤ 53
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

3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid
CID 154106907
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
CID 170666581
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681
3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
CID 18966781
but-3-en-1-ol;3-prop-2-enoxycarbonylbut-3-enoic acid
CID 175499434
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid (CID 22167122) is 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OCC(O)O.
What is the InChIKey of 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid?
The InChIKey is RRILLJYFCDJMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-4(2-5(8)9)7(12)13-3-6(10)11/h6,10-11H,1-3H2,(H,8,9).
What are the key properties of 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid?
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid has a molecular weight of 190.15 g/mol, XLogP of -1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 22167122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).