2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid

C9H12O6 — CID 91574857

IUPAC2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
SMILESC=CC(=O)C(CCO)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-2-6(11)9(3-4-10,8(14)15)5-7(12)13/h2,10H,1,3-5H2,(H,12,13)(H,14,15)
InChIKeyALXZZRRHPZCCJE-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.33
Rot. Bonds7

About 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid

2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid (PubChem CID 91574857) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
PubChem CID91574857
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
SMILESC=CC(=O)C(CCO)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-2-6(11)9(3-4-10,8(14)15)5-7(12)13/h2,10H,1,3-5H2,(H,12,13)(H,14,15)
InChIKeyALXZZRRHPZCCJE-UHFFFAOYSA-N
XLogP-0.33
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyl-2-sulfanylbutanedioic acid
CID 162080769
2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
CID 174983406
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
2-[2-(9H-fluoren-1-yloxy)ethyl]-2-prop-2-enoylbutanedioic acid
CID 151615577
3-hydroxy-3-(2-hydroxyethyl)pentanedioic acid
CID 87313805
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
2,2-diamino-4-hydroxybutanoic acid
CID 21257162
2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
CID 135376511
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid?
The IUPAC name of 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid (CID 91574857) is 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid is C=CC(=O)C(CCO)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid?
The InChIKey is ALXZZRRHPZCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-2-6(11)9(3-4-10,8(14)15)5-7(12)13/h2,10H,1,3-5H2,(H,12,13)(H,14,15).
What are the key properties of 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid?
2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid has a molecular weight of 216.19 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid is sourced from PubChem (CID 91574857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).