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

C14H18O7 — CID 21335618

IUPAC2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid
SMILESC=C(C)C(=O)C1OC(C(=O)C(C)C)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C14H18O7/c1-5(2)9(15)11-7(13(17)18)8(14(19)20)12(21-11)10(16)6(3)4/h6-8,11-12H,1H2,2-4H3,(H,17,18)(H,19,20)
InChIKeyZGHRZANVEFLHJJ-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.53
Rot. Bonds6

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

2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid (PubChem CID 21335618) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid
PubChem CID21335618
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid
SMILESC=C(C)C(=O)C1OC(C(=O)C(C)C)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C14H18O7/c1-5(2)9(15)11-7(13(17)18)8(14(19)20)12(21-11)10(16)6(3)4/h6-8,11-12H,1H2,2-4H3,(H,17,18)(H,19,20)
InChIKeyZGHRZANVEFLHJJ-UHFFFAOYSA-N
XLogP0.53
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid?
The IUPAC name of 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid (CID 21335618) is 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid.
What is the SMILES notation for 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid?
The canonical SMILES for 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid is C=C(C)C(=O)C1OC(C(=O)C(C)C)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid?
The InChIKey is ZGHRZANVEFLHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-5(2)9(15)11-7(13(17)18)8(14(19)20)12(21-11)10(16)6(3)4/h6-8,11-12H,1H2,2-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid?
2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-5-(2-methylprop-2-enoyl)oxolane-3,4-dicarboxylic acid is sourced from PubChem (CID 21335618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).