ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate

C13H21O6P — CID 132993069

IUPACethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1coc(C)c1CP(=O)(OCC)OCC
InChIInChI=1S/C13H21O6P/c1-5-16-13(14)11-8-17-10(4)12(11)9-20(15,18-6-2)19-7-3/h8H,5-7,9H2,1-4H3
InChIKeyYJRCQECKRQKUOW-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate

ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate (PubChem CID 132993069) has the molecular formula C13H21O6P and a molecular weight of 304.28 g/mol. Its IUPAC name is ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
PubChem CID132993069
Molecular FormulaC13H21O6P
Molecular Weight304.28 g/mol
Exact Mass304.11
IUPAC Nameethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1coc(C)c1CP(=O)(OCC)OCC
InChIInChI=1S/C13H21O6P/c1-5-16-13(14)11-8-17-10(4)12(11)9-20(15,18-6-2)19-7-3/h8H,5-7,9H2,1-4H3
InChIKeyYJRCQECKRQKUOW-UHFFFAOYSA-N
XLogP3.53
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 132992974
ethyl 5-(azidomethyl)-4-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 133065020
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
CID 54172834
ethyl 5-aminofuran-3-carboxylate
CID 22218303
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
ethyl 3-(diethoxyphosphorylmethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylfuran-2-carboxylate
CID 155288947
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate
CID 57255084
diethyl 2-ethoxyfuran-3,4-dicarboxylate
CID 12708714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate (CID 132993069) is ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate is CCOC(=O)c1coc(C)c1CP(=O)(OCC)OCC.
What is the InChIKey of ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate?
The InChIKey is YJRCQECKRQKUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O6P/c1-5-16-13(14)11-8-17-10(4)12(11)9-20(15,18-6-2)19-7-3/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate?
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate has a molecular weight of 304.28 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate is sourced from PubChem (CID 132993069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).