(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene

C9H18BrO3P — CID 134271295

IUPAC(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene
SMILESCCOP(=O)(C/C(C)=C/CBr)OCC
InChIInChI=1S/C9H18BrO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyPBDYHOZYHXUJNK-RMKNXTFCSA-N
MW285.12 g/mol
LogP3.59
Rot. Bonds7

About (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene

(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene (PubChem CID 134271295) has the molecular formula C9H18BrO3P and a molecular weight of 285.12 g/mol. Its IUPAC name is (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene
PubChem CID134271295
Molecular FormulaC9H18BrO3P
Molecular Weight285.12 g/mol
Exact Mass284.02
IUPAC Name(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene
SMILESCCOP(=O)(C/C(C)=C/CBr)OCC
InChIInChI=1S/C9H18BrO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyPBDYHOZYHXUJNK-RMKNXTFCSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene?
The IUPAC name of (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene (CID 134271295) is (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene.
What is the SMILES notation for (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene?
The canonical SMILES for (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene is CCOP(=O)(C/C(C)=C/CBr)OCC.
What is the InChIKey of (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene?
The InChIKey is PBDYHOZYHXUJNK-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H18BrO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene?
(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene has a molecular weight of 285.12 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene is sourced from PubChem (CID 134271295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).