methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate

C9H16FO5P — CID 15099087

IUPACmethyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate
SMILESCCOP(=O)(C/C=C(\F)C(=O)OC)OCC
InChIInChI=1S/C9H16FO5P/c1-4-14-16(12,15-5-2)7-6-8(10)9(11)13-3/h6H,4-5,7H2,1-3H3/b8-6-
InChIKeyFDOSYLVRPBTXAE-VURMDHGXSA-N
MW254.19 g/mol
LogP2.28
Rot. Bonds7

About methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate

methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate (PubChem CID 15099087) has the molecular formula C9H16FO5P and a molecular weight of 254.19 g/mol. Its IUPAC name is methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate
PubChem CID15099087
Molecular FormulaC9H16FO5P
Molecular Weight254.19 g/mol
Exact Mass254.07
IUPAC Namemethyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate
SMILESCCOP(=O)(C/C=C(\F)C(=O)OC)OCC
InChIInChI=1S/C9H16FO5P/c1-4-14-16(12,15-5-2)7-6-8(10)9(11)13-3/h6H,4-5,7H2,1-3H3/b8-6-
InChIKeyFDOSYLVRPBTXAE-VURMDHGXSA-N
XLogP2.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate?
The IUPAC name of methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate (CID 15099087) is methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate?
The canonical SMILES for methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate is CCOP(=O)(C/C=C(\F)C(=O)OC)OCC.
What is the InChIKey of methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate?
The InChIKey is FDOSYLVRPBTXAE-VURMDHGXSA-N. The full InChI is InChI=1S/C9H16FO5P/c1-4-14-16(12,15-5-2)7-6-8(10)9(11)13-3/h6H,4-5,7H2,1-3H3/b8-6-.
What are the key properties of methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate?
methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate has a molecular weight of 254.19 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-diethoxyphosphoryl-2-fluorobut-2-enoate is sourced from PubChem (CID 15099087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).