methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate

C10H16F3O5P — CID 11347243

IUPACmethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOP(=O)(C/C(=C\C(=O)OC)C(F)(F)F)OCC
InChIInChI=1S/C10H16F3O5P/c1-4-17-19(15,18-5-2)7-8(10(11,12)13)6-9(14)16-3/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyHPNDFJOJWWSOHZ-SOFGYWHQSA-N
MW304.20 g/mol
LogP2.91
Rot. Bonds7

About methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate

methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 11347243) has the molecular formula C10H16F3O5P and a molecular weight of 304.20 g/mol. Its IUPAC name is methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
PubChem CID11347243
Molecular FormulaC10H16F3O5P
Molecular Weight304.20 g/mol
Exact Mass304.07
IUPAC Namemethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOP(=O)(C/C(=C\C(=O)OC)C(F)(F)F)OCC
InChIInChI=1S/C10H16F3O5P/c1-4-17-19(15,18-5-2)7-8(10(11,12)13)6-9(14)16-3/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyHPNDFJOJWWSOHZ-SOFGYWHQSA-N
XLogP2.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.91
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 (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 134933599
Ethyl 4-(diethoxyphosphoryl)-3-methylcrotonate
CID 2773818
Methyl 4-(diethyl phosphono)-3-methylbut-2-enoate
CID 11770824
Isopropyl 4-(diethylphosphono)-3-methyl-2-butenoate
CID 53973180
Ethyl 4-(diisopropoxy-phosphoryl)-3-methylbut-2-enoate
CID 54005430
Diisopropyl 3-isopropoxycarbonyl-2-methyl-2-propenylphosphonate
CID 54523661

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate (CID 11347243) is methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate is CCOP(=O)(C/C(=C\C(=O)OC)C(F)(F)F)OCC.
What is the InChIKey of methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is HPNDFJOJWWSOHZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16F3O5P/c1-4-17-19(15,18-5-2)7-8(10(11,12)13)6-9(14)16-3/h6H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 304.20 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 11347243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).