methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate

C10H13F6O5P — CID 134887231

IUPACmethyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate
SMILESCOC(=O)/C=C/C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C10H13F6O5P/c1-7(3-4-8(17)19-2)22(18,20-5-9(11,12)13)21-6-10(14,15)16/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeySDUVNVXDAWBINI-ONEGZZNKSA-N
MW358.17 g/mol
LogP3.45
Rot. Bonds7

About methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate

methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate (PubChem CID 134887231) has the molecular formula C10H13F6O5P and a molecular weight of 358.17 g/mol. Its IUPAC name is methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate
PubChem CID134887231
Molecular FormulaC10H13F6O5P
Molecular Weight358.17 g/mol
Exact Mass358.04
IUPAC Namemethyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate
SMILESCOC(=O)/C=C/C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C10H13F6O5P/c1-7(3-4-8(17)19-2)22(18,20-5-9(11,12)13)21-6-10(14,15)16/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeySDUVNVXDAWBINI-ONEGZZNKSA-N
XLogP3.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 53.45
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

methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl 4-bromopent-2-enoate
CID 54128087
methyl (4S)-4-aminopent-2-enoate
CID 91583994
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-methylmethanamine
CID 118073252
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
CID 171928293
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E,4R,5R)-4-azido-5-hydroxyhex-2-enoate
CID 102059201
methyl 3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoate
CID 79896870

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate?
The IUPAC name of methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate (CID 134887231) is methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate.
What is the SMILES notation for methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate?
The canonical SMILES for methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate is COC(=O)/C=C/C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate?
The InChIKey is SDUVNVXDAWBINI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13F6O5P/c1-7(3-4-8(17)19-2)22(18,20-5-9(11,12)13)21-6-10(14,15)16/h3-4,7H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate?
methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate has a molecular weight of 358.17 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]pent-2-enoate is sourced from PubChem (CID 134887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).