[(E)-but-2-enyl] diethoxyphosphorylformate

C9H17O5P — CID 122649345

IUPAC[(E)-but-2-enyl] diethoxyphosphorylformate
SMILESC/C=C/COC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H17O5P/c1-4-7-8-12-9(10)15(11,13-5-2)14-6-3/h4,7H,5-6,8H2,1-3H3/b7-4+
InChIKeyFXZNSSAZZRNQJM-QPJJXVBHSA-N
MW236.20 g/mol
LogP2.97
Rot. Bonds7

About [(E)-but-2-enyl] diethoxyphosphorylformate

[(E)-but-2-enyl] diethoxyphosphorylformate (PubChem CID 122649345) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is [(E)-but-2-enyl] diethoxyphosphorylformate.

Molecular Properties

Compound Name[(E)-but-2-enyl] diethoxyphosphorylformate
PubChem CID122649345
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name[(E)-but-2-enyl] diethoxyphosphorylformate
SMILESC/C=C/COC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C9H17O5P/c1-4-7-8-12-9(10)15(11,13-5-2)14-6-3/h4,7H,5-6,8H2,1-3H3/b7-4+
InChIKeyFXZNSSAZZRNQJM-QPJJXVBHSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
but-2-enyl 3-methylbut-2-enoate
CID 57303003
(E)-4-diethoxyphosphorylpent-3-en-2-one
CID 12505979
1-bis(but-2-enoxy)phosphoryl-2-methylpropan-1-one
CID 91442234
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
but-2-enyl 2-methylbutanoate
CID 3024251
ethyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate
CID 156690326
(Z)-3-diethoxyphosphorylhept-2-ene
CID 101401796
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
CID 134917403
2-but-2-enoxycarbonylbutanoic acid
CID 71372006
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
bis(diethoxyphosphoryl)methanimine
CID 87803281

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] diethoxyphosphorylformate?
The IUPAC name of [(E)-but-2-enyl] diethoxyphosphorylformate (CID 122649345) is [(E)-but-2-enyl] diethoxyphosphorylformate.
What is the SMILES notation for [(E)-but-2-enyl] diethoxyphosphorylformate?
The canonical SMILES for [(E)-but-2-enyl] diethoxyphosphorylformate is C/C=C/COC(=O)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-but-2-enyl] diethoxyphosphorylformate?
The InChIKey is FXZNSSAZZRNQJM-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-7-8-12-9(10)15(11,13-5-2)14-6-3/h4,7H,5-6,8H2,1-3H3/b7-4+.
What are the key properties of [(E)-but-2-enyl] diethoxyphosphorylformate?
[(E)-but-2-enyl] diethoxyphosphorylformate has a molecular weight of 236.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] diethoxyphosphorylformate is sourced from PubChem (CID 122649345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).