ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate

C8H13O6P — CID 54522268

IUPACethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate
SMILESCCOC(=O)C=COP1(=O)OCC(C)O1
InChIInChI=1S/C8H13O6P/c1-3-11-8(9)4-5-12-15(10)13-6-7(2)14-15/h4-5,7H,3,6H2,1-2H3
InChIKeyYQQIHRUISMFGGI-UHFFFAOYSA-N
MW236.16 g/mol
LogP1.62
Rot. Bonds4

About ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate

ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate (PubChem CID 54522268) has the molecular formula C8H13O6P and a molecular weight of 236.16 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate
PubChem CID54522268
Molecular FormulaC8H13O6P
Molecular Weight236.16 g/mol
Exact Mass236.04
IUPAC Nameethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate
SMILESCCOC(=O)C=COP1(=O)OCC(C)O1
InChIInChI=1S/C8H13O6P/c1-3-11-8(9)4-5-12-15(10)13-6-7(2)14-15/h4-5,7H,3,6H2,1-2H3
InChIKeyYQQIHRUISMFGGI-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate with MolForge

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
ethyl 3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enoate
CID 175199551
CID 88935582
CID 88935582
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
ethyl 3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 118364434
ethyl (4R)-5-methyl-4-[(2R)-oxiran-2-yl]hex-2-enoate
CID 123606856
ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
CID 80546112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate?
The IUPAC name of ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate (CID 54522268) is ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate?
The canonical SMILES for ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate is CCOC(=O)C=COP1(=O)OCC(C)O1.
What is the InChIKey of ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate?
The InChIKey is YQQIHRUISMFGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O6P/c1-3-11-8(9)4-5-12-15(10)13-6-7(2)14-15/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate?
ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate has a molecular weight of 236.16 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]prop-2-enoate is sourced from PubChem (CID 54522268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).