2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene

C9H18BrO3P — CID 23262184

IUPAC2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene
SMILESCCOP(=O)(CC(Br)=C(C)C)OCC
InChIInChI=1S/C9H18BrO3P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h5-7H2,1-4H3
InChIKeyPRINBHYPIYBHPN-UHFFFAOYSA-N
MW285.12 g/mol
LogP3.94
Rot. Bonds6

About 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene

2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene (PubChem CID 23262184) has the molecular formula C9H18BrO3P and a molecular weight of 285.12 g/mol. Its IUPAC name is 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene.

Molecular Properties

Compound Name2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene
PubChem CID23262184
Molecular FormulaC9H18BrO3P
Molecular Weight285.12 g/mol
Exact Mass284.02
IUPAC Name2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene
SMILESCCOP(=O)(CC(Br)=C(C)C)OCC
InChIInChI=1S/C9H18BrO3P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h5-7H2,1-4H3
InChIKeyPRINBHYPIYBHPN-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.12
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111804
1-Bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 101037272
(E)-4-bromo-1-diethoxyphosphoryl-2-methylbut-2-ene
CID 134271295
(E)-1-bromo-3-diethoxyphosphoryl-2-methylprop-1-ene
CID 21765926
(Z)-1-bromo-3-diethoxyphosphoryl-2-methylprop-1-ene
CID 21765927
(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene
CID 23262183
Phosphonic acid, 2-bromoallyl-, dipropyl ester
CID 165348811

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene?
The IUPAC name of 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene (CID 23262184) is 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene.
What is the SMILES notation for 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene?
The canonical SMILES for 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene is CCOP(=O)(CC(Br)=C(C)C)OCC.
What is the InChIKey of 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene?
The InChIKey is PRINBHYPIYBHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrO3P/c1-5-12-14(11,13-6-2)7-9(10)8(3)4/h5-7H2,1-4H3.
What are the key properties of 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene?
2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene has a molecular weight of 285.12 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-diethoxyphosphoryl-3-methylbut-2-ene is sourced from PubChem (CID 23262184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).