5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid

C11H12O8 — CID 21335620

IUPAC5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid
SMILESC=C(C)C(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C11H12O8/c1-3(2)6(12)7-4(9(13)14)5(10(15)16)8(19-7)11(17)18/h4-5,7-8H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXJEDYSXWBRWEMH-UHFFFAOYSA-N
MW272.21 g/mol
LogP-0.61
Rot. Bonds5

About 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid

5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid (PubChem CID 21335620) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid
PubChem CID21335620
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid
SMILESC=C(C)C(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C11H12O8/c1-3(2)6(12)7-4(9(13)14)5(10(15)16)8(19-7)11(17)18/h4-5,7-8H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXJEDYSXWBRWEMH-UHFFFAOYSA-N
XLogP-0.61
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.61
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

1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-
CID 9909587
(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid
CID 11729317
Trachyspic acid 19-butyl ester
CID 132571541
(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
CID 71716558
(3R,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
CID 71720833
[(3aS,6R,7S,8S,8aR)-7-hydroxy-7-[(3S)-3-methoxybutanoyl]-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] (2R)-2-methylbutanoate
CID 162887817
ent-Trachyspic acid
CID 17752139
2-(5-Butyl-4-hydroxy-2-oxooxolan-3-yl)prop-2-enoic acid
CID 20373752
2-(2-Methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid
CID 21335618
(2S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 58241246
2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
CID 70612439
2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
CID 70612440

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid?
The IUPAC name of 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid (CID 21335620) is 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid?
The canonical SMILES for 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid is C=C(C)C(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid?
The InChIKey is XJEDYSXWBRWEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8/c1-3(2)6(12)7-4(9(13)14)5(10(15)16)8(19-7)11(17)18/h4-5,7-8H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid?
5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid has a molecular weight of 272.21 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 21335620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).