(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one

C10H17O5P — CID 102079565

IUPAC(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
SMILESCCOP(=O)(C/C=C1\CCOC1=O)OCC
InChIInChI=1S/C10H17O5P/c1-3-14-16(12,15-4-2)8-6-9-5-7-13-10(9)11/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyAYPNSTOFRQBPAC-RMKNXTFCSA-N
MW248.21 g/mol
LogP2.13
Rot. Bonds6

About (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one

(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one (PubChem CID 102079565) has the molecular formula C10H17O5P and a molecular weight of 248.21 g/mol. Its IUPAC name is (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
PubChem CID102079565
Molecular FormulaC10H17O5P
Molecular Weight248.21 g/mol
Exact Mass248.08
IUPAC Name(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
SMILESCCOP(=O)(C/C=C1\CCOC1=O)OCC
InChIInChI=1S/C10H17O5P/c1-3-14-16(12,15-4-2)8-6-9-5-7-13-10(9)11/h6H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyAYPNSTOFRQBPAC-RMKNXTFCSA-N
XLogP2.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-Dimethyl 1-(2-oxodihydrofuran-3(2H)-ylidene)ethylphosphate
CID 25137491
(Z)-Dimethyl 1-(2-oxodihydrofuran-3(2H)-ylidene)ethylphosphate
CID 46229101
(3Z)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
CID 134995432
ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 21437502
methyl (E)-4-diethoxyphosphoryl-2-ethylbut-2-enoate
CID 101778522
2-Pentenoic acid, 5-(((dimethoxyphosphinyl)acetyl)oxy)-3-methyl-, methyl ester, (E)-
CID 6443124
diethyl (E)-5-diethoxyphosphorylhex-2-enedioate
CID 24766718
ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate
CID 14363306
ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-4-methylpent-2-enoate
CID 15735562
ethyl (E)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-4-methylpent-2-enoate
CID 15735563
ethyl (E)-4-diethoxyphosphoryl-2-methylpent-2-enoate
CID 46200424
Ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-4-methylpent-2-enoate
CID 53851628

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one?
The IUPAC name of (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one (CID 102079565) is (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one.
What is the SMILES notation for (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one?
The canonical SMILES for (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one is CCOP(=O)(C/C=C1\CCOC1=O)OCC.
What is the InChIKey of (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one?
The InChIKey is AYPNSTOFRQBPAC-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H17O5P/c1-3-14-16(12,15-4-2)8-6-9-5-7-13-10(9)11/h6H,3-5,7-8H2,1-2H3/b9-6+.
What are the key properties of (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one?
(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one has a molecular weight of 248.21 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one is sourced from PubChem (CID 102079565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).