ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate

C12H16O4P- — CID 134976075

IUPACethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate
SMILESCCOC(=O)C1=PC(=C([O-])OCC)C(C)=C1C
InChIInChI=1S/C12H17O4P/c1-5-15-11(13)9-7(3)8(4)10(17-9)12(14)16-6-2/h13H,5-6H2,1-4H3/p-1
InChIKeyGXXNOQWQCAIBIJ-UHFFFAOYSA-M
MW255.23 g/mol
LogP1.58
Rot. Bonds4

About ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate

ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate (PubChem CID 134976075) has the molecular formula C12H16O4P- and a molecular weight of 255.23 g/mol. Its IUPAC name is ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate.

Molecular Properties

Compound Nameethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate
PubChem CID134976075
Molecular FormulaC12H16O4P-
Molecular Weight255.23 g/mol
Exact Mass255.08
IUPAC Nameethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate
SMILESCCOC(=O)C1=PC(=C([O-])OCC)C(C)=C1C
InChIInChI=1S/C12H17O4P/c1-5-15-11(13)9-7(3)8(4)10(17-9)12(14)16-6-2/h13H,5-6H2,1-4H3/p-1
InChIKeyGXXNOQWQCAIBIJ-UHFFFAOYSA-M
XLogP1.58
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
2,5-bis(ethoxycarbonyl)furan-3,4-diolate
CID 3453861
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
diethyl benzene-1,3-dicarboxylate
CID 12491
diethyl 2-sulfanylideneimidazole-4,5-dicarboxylate
CID 91266565
ethyl 2,6-dimethylbenzoate
CID 520807
potassium 2-ethoxy-2-oxoacetate
CID 23678856
5-ethoxycarbonylpyrazine-2-carboxylate
CID 86656579
lithium 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 137372196
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924

Frequently Asked Questions

What is the IUPAC name of ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate?
The IUPAC name of ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate (CID 134976075) is ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate.
What is the SMILES notation for ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate?
The canonical SMILES for ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate is CCOC(=O)C1=PC(=C([O-])OCC)C(C)=C1C.
What is the InChIKey of ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate?
The InChIKey is GXXNOQWQCAIBIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17O4P/c1-5-15-11(13)9-7(3)8(4)10(17-9)12(14)16-6-2/h13H,5-6H2,1-4H3/p-1.
What are the key properties of ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate?
ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate has a molecular weight of 255.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(5-ethoxycarbonyl-3,4-dimethylphosphol-2-ylidene)methanolate is sourced from PubChem (CID 134976075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).