2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid

C9H10O9 — CID 88801134

IUPAC2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid
SMILESC=CCC(OC(C(=O)O)C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C9H10O9/c1-2-3-9(7(14)15,8(16)17)18-4(5(10)11)6(12)13/h2,4H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyZNXGQLCGNBVLBF-UHFFFAOYSA-N
MW262.17 g/mol
LogP-0.98
Rot. Bonds8

About 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid

2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid (PubChem CID 88801134) has the molecular formula C9H10O9 and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid.

Molecular Properties

Compound Name2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid
PubChem CID88801134
Molecular FormulaC9H10O9
Molecular Weight262.17 g/mol
Exact Mass262.03
IUPAC Name2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid
SMILESC=CCC(OC(C(=O)O)C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C9H10O9/c1-2-3-9(7(14)15,8(16)17)18-4(5(10)11)6(12)13/h2,4H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKeyZNXGQLCGNBVLBF-UHFFFAOYSA-N
XLogP-0.98
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid?
The IUPAC name of 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid (CID 88801134) is 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid.
What is the SMILES notation for 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid?
The canonical SMILES for 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid is C=CCC(OC(C(=O)O)C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid?
The InChIKey is ZNXGQLCGNBVLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O9/c1-2-3-9(7(14)15,8(16)17)18-4(5(10)11)6(12)13/h2,4H,1,3H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid?
2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid has a molecular weight of 262.17 g/mol, XLogP of -0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicarboxymethoxy)-2-prop-2-enylpropanedioic acid is sourced from PubChem (CID 88801134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).