2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid

C8H10O6 — CID 141149280

IUPAC2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(C)(OCC(=O)O)C(=O)O
InChIInChI=1S/C8H10O6/c1-3-5(9)8(2,7(12)13)14-4-6(10)11/h3H,1,4H2,2H3,(H,10,11)(H,12,13)
InChIKeyDFUOKGMEJKBDFC-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.31
Rot. Bonds6

About 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid

2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid (PubChem CID 141149280) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid
PubChem CID141149280
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(C)(OCC(=O)O)C(=O)O
InChIInChI=1S/C8H10O6/c1-3-5(9)8(2,7(12)13)14-4-6(10)11/h3H,1,4H2,2H3,(H,10,11)(H,12,13)
InChIKeyDFUOKGMEJKBDFC-UHFFFAOYSA-N
XLogP-0.31
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid?
The IUPAC name of 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid (CID 141149280) is 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid?
The canonical SMILES for 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid is C=CC(=O)C(C)(OCC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid?
The InChIKey is DFUOKGMEJKBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-3-5(9)8(2,7(12)13)14-4-6(10)11/h3H,1,4H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid?
2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid has a molecular weight of 202.16 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-2-methyl-3-oxopent-4-enoic acid is sourced from PubChem (CID 141149280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).