ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate

C11H19F2O5P — CID 10590313

IUPACethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H19F2O5P/c1-5-16-10(14)8-9(4)11(12,13)19(15,17-6-2)18-7-3/h8H,5-7H2,1-4H3/b9-8-
InChIKeyVSDDRFHULVMMCU-HJWRWDBZSA-N
MW300.24 g/mol
LogP3.35
Rot. Bonds8

About ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate

ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate (PubChem CID 10590313) has the molecular formula C11H19F2O5P and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
PubChem CID10590313
Molecular FormulaC11H19F2O5P
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Nameethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(/C)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H19F2O5P/c1-5-16-10(14)8-9(4)11(12,13)19(15,17-6-2)18-7-3/h8H,5-7H2,1-4H3/b9-8-
InChIKeyVSDDRFHULVMMCU-HJWRWDBZSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.35
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

4-(Diethoxyphosphinyl)-2-methyl-2-butenoic acid ethyl ester
CID 11021740
Ethyl 4-(diethoxyphosphinyl)-2-methyl-2-butenoate
CID 54356988
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10827041
Ethyl 4-(diethoxyphosphoryl)-3-methylbut-2-enoate
CID 6000084
methyl (E)-4-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylbut-2-enoate
CID 9998478
ethyl (Z)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 101928161
ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate
CID 102420417
ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 134933599
ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
CID 135035272
Ethyl 4-(diethoxyphosphoryl)-3-methylcrotonate
CID 2773818
Methyl 4-(diethyl phosphono)-3-methylbut-2-enoate
CID 11770824
Ethyl 2-(diethoxyphosphoryl)-3-methylbut-2-enoate
CID 14973762

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate (CID 10590313) is ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate is CCOC(=O)/C=C(/C)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
The InChIKey is VSDDRFHULVMMCU-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H19F2O5P/c1-5-16-10(14)8-9(4)11(12,13)19(15,17-6-2)18-7-3/h8H,5-7H2,1-4H3/b9-8-.
What are the key properties of ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate has a molecular weight of 300.24 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate is sourced from PubChem (CID 10590313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).