dimethyl 4-oxopent-2-enedioate

C7H8O5 — CID 53395610

IUPACdimethyl 4-oxopent-2-enedioate
SMILESCOC(=O)C=CC(=O)C(=O)OC
InChIInChI=1S/C7H8O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H,1-2H3
InChIKeyAMBZDHXNCVCBRQ-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.54
Rot. Bonds3

About dimethyl 4-oxopent-2-enedioate

dimethyl 4-oxopent-2-enedioate (PubChem CID 53395610) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is dimethyl 4-oxopent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-oxopent-2-enedioate
PubChem CID53395610
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namedimethyl 4-oxopent-2-enedioate
SMILESCOC(=O)C=CC(=O)C(=O)OC
InChIInChI=1S/C7H8O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H,1-2H3
InChIKeyAMBZDHXNCVCBRQ-UHFFFAOYSA-N
XLogP-0.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxopent-2-enedioate?
The IUPAC name of dimethyl 4-oxopent-2-enedioate (CID 53395610) is dimethyl 4-oxopent-2-enedioate.
What is the SMILES notation for dimethyl 4-oxopent-2-enedioate?
The canonical SMILES for dimethyl 4-oxopent-2-enedioate is COC(=O)C=CC(=O)C(=O)OC.
What is the InChIKey of dimethyl 4-oxopent-2-enedioate?
The InChIKey is AMBZDHXNCVCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H,1-2H3.
What are the key properties of dimethyl 4-oxopent-2-enedioate?
dimethyl 4-oxopent-2-enedioate has a molecular weight of 172.14 g/mol, XLogP of -0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxopent-2-enedioate is sourced from PubChem (CID 53395610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).