ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate

C11H21O5P — CID 6000084

IUPACethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)CP(=O)(OCC)OCC
InChIInChI=1S/C11H21O5P/c1-5-14-11(12)8-10(4)9-17(13,15-6-2)16-7-3/h8H,5-7,9H2,1-4H3/b10-8+
InChIKeyOQKGPUSERILONW-CSKARUKUSA-N
MW264.26 g/mol
LogP2.76
Rot. Bonds8

About ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate

ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate (PubChem CID 6000084) has the molecular formula C11H21O5P and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate
PubChem CID6000084
Molecular FormulaC11H21O5P
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Nameethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)CP(=O)(OCC)OCC
InChIInChI=1S/C11H21O5P/c1-5-14-11(12)8-10(4)9-17(13,15-6-2)16-7-3/h8H,5-7,9H2,1-4H3/b10-8+
InChIKeyOQKGPUSERILONW-CSKARUKUSA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.76
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

Triethyl 4-phosphonocrotonate, mixture of isomers
CID 5365783
4-(Diethoxyphosphinyl)-2-methyl-2-butenoic acid ethyl ester
CID 11021740
Allyl P,P-diethylphosphonoacetate
CID 4583084
ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
CID 264997
Methyl 2-((Diethoxyphosphoryl)Methyl)Acrylate
CID 12520499
2-(Dimethoxyphosphoryl)ethyl 2-methylprop-2-enoate
CID 15545104
AI 3-22015
CID 6433442
Ethyl 4-(diethoxyphosphinyl)-2-methyl-2-butenoate
CID 54356988
Dimethyl 1-ethoxycarbonyl-1-(E)-propen-2-yl phosphate
CID 5353771
Ethyl 2-(diethoxyphosphinyl)but-2-enoate
CID 89321
methyl (E)-3-diethoxyphosphoryloxybut-2-enoate
CID 6381336
3-(diethoxyphosphorylmethyl)-4-fluoro-2H-furan-5-one
CID 178338150

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate (CID 6000084) is ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)CP(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
The InChIKey is OQKGPUSERILONW-CSKARUKUSA-N. The full InChI is InChI=1S/C11H21O5P/c1-5-14-11(12)8-10(4)9-17(13,15-6-2)16-7-3/h8H,5-7,9H2,1-4H3/b10-8+.
What are the key properties of ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate?
ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate has a molecular weight of 264.26 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethoxyphosphoryl-3-methylbut-2-enoate is sourced from PubChem (CID 6000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).