calcium (E)-4-ethoxy-4-oxobut-2-enoate

C6H7CaO4+ — CID 22568505

IUPACcalcium (E)-4-ethoxy-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H8O4.Ca/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+2/p-1/b4-3+;
InChIKeyJXFMMHVAGDVLDJ-BJILWQEISA-M
MW183.20 g/mol
LogP-1.53
Rot. Bonds3

About calcium (E)-4-ethoxy-4-oxobut-2-enoate

calcium (E)-4-ethoxy-4-oxobut-2-enoate (PubChem CID 22568505) has the molecular formula C6H7CaO4+ and a molecular weight of 183.20 g/mol. Its IUPAC name is calcium (E)-4-ethoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namecalcium (E)-4-ethoxy-4-oxobut-2-enoate
PubChem CID22568505
Molecular FormulaC6H7CaO4+
Molecular Weight183.20 g/mol
Exact Mass183.00
IUPAC Namecalcium (E)-4-ethoxy-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H8O4.Ca/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+2/p-1/b4-3+;
InChIKeyJXFMMHVAGDVLDJ-BJILWQEISA-M
XLogP-1.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
CID 173433002
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
CID 170840923
CID 170840923
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311

Frequently Asked Questions

What is the IUPAC name of calcium (E)-4-ethoxy-4-oxobut-2-enoate?
The IUPAC name of calcium (E)-4-ethoxy-4-oxobut-2-enoate (CID 22568505) is calcium (E)-4-ethoxy-4-oxobut-2-enoate.
What is the SMILES notation for calcium (E)-4-ethoxy-4-oxobut-2-enoate?
The canonical SMILES for calcium (E)-4-ethoxy-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (E)-4-ethoxy-4-oxobut-2-enoate?
The InChIKey is JXFMMHVAGDVLDJ-BJILWQEISA-M. The full InChI is InChI=1S/C6H8O4.Ca/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/q;+2/p-1/b4-3+;.
What are the key properties of calcium (E)-4-ethoxy-4-oxobut-2-enoate?
calcium (E)-4-ethoxy-4-oxobut-2-enoate has a molecular weight of 183.20 g/mol, XLogP of -1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (E)-4-ethoxy-4-oxobut-2-enoate is sourced from PubChem (CID 22568505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).