CID 76552400

C4H4MgO4 — CID 76552400

IUPAC—
SMILESO=C(O)C=CC(=O)O.[Mg]
InChIInChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);
InChIKeyQQJCMYZJZCDMCD-UHFFFAOYSA-N
MW140.38 g/mol
LogP-0.67
Rot. Bonds2

About CID 76552400

CID 76552400 (PubChem CID 76552400) has the molecular formula C4H4MgO4 and a molecular weight of 140.38 g/mol.

Molecular Properties

Compound NameCID 76552400
PubChem CID76552400
Molecular FormulaC4H4MgO4
Molecular Weight140.38 g/mol
Exact Mass140.00
IUPAC Name—
SMILESO=C(O)C=CC(=O)O.[Mg]
InChIInChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);
InChIKeyQQJCMYZJZCDMCD-UHFFFAOYSA-N
XLogP-0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.38
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;gold
CID 174837134
(Z)-but-2-enedioic acid;neodymium
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(Z)-but-2-enedioic acid;silver
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Frequently Asked Questions

What is the IUPAC name of CID 76552400?
The IUPAC name of CID 76552400 (CID 76552400) is not available.
What is the SMILES notation for CID 76552400?
The canonical SMILES for CID 76552400 is O=C(O)C=CC(=O)O.[Mg].
What is the InChIKey of CID 76552400?
The InChIKey is QQJCMYZJZCDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.Mg/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);.
What are the key properties of CID 76552400?
CID 76552400 has a molecular weight of 140.38 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 76552400 is sourced from PubChem (CID 76552400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).