(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene

C8H16BrO3P — CID 23262183

IUPAC(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene
SMILESC/C=C(\Br)CP(=O)(OCC)OCC
InChIInChI=1S/C8H16BrO3P/c1-4-8(9)7-13(10,11-5-2)12-6-3/h4H,5-7H2,1-3H3/b8-4-
InChIKeyIJMVKXOHSWFNSQ-YWEYNIOJSA-N
MW271.09 g/mol
LogP3.55
Rot. Bonds6

About (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene

(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene (PubChem CID 23262183) has the molecular formula C8H16BrO3P and a molecular weight of 271.09 g/mol. Its IUPAC name is (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene.

Molecular Properties

Compound Name(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene
PubChem CID23262183
Molecular FormulaC8H16BrO3P
Molecular Weight271.09 g/mol
Exact Mass270.00
IUPAC Name(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene
SMILESC/C=C(\Br)CP(=O)(OCC)OCC
InChIInChI=1S/C8H16BrO3P/c1-4-8(9)7-13(10,11-5-2)12-6-3/h4H,5-7H2,1-3H3/b8-4-
InChIKeyIJMVKXOHSWFNSQ-YWEYNIOJSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
Diethyl 2-butenephosphonate
CID 23280288
Diethyl 4-bromo-2-butenylphosphonate
CID 54254531
(E)-2-diethoxyphosphorylbut-2-ene
CID 12586020
Diethyl (z)-crotylphosphonate
CID 12602233
2-Bromo-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506597
(E)-1-bromo-4-diethoxyphosphorylbut-2-ene
CID 12732939
2-Bromo-3-diethoxyphosphorylprop-1-ene
CID 13427656
2-Diethoxyphosphorylbut-2-ene
CID 54194329
2-Bromo-1-[2-bromopropoxy(prop-2-enyl)phosphoryl]oxypropane
CID 54265130
1-Dipropoxyphosphorylbut-2-ene
CID 88787580
(3E)-4-bromo-2-[ethoxy(methyl)phosphoryl]-6-methylhepta-1,3,5-triene
CID 117695727

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene?
The IUPAC name of (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene (CID 23262183) is (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene.
What is the SMILES notation for (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene?
The canonical SMILES for (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene is C/C=C(\Br)CP(=O)(OCC)OCC.
What is the InChIKey of (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene?
The InChIKey is IJMVKXOHSWFNSQ-YWEYNIOJSA-N. The full InChI is InChI=1S/C8H16BrO3P/c1-4-8(9)7-13(10,11-5-2)12-6-3/h4H,5-7H2,1-3H3/b8-4-.
What are the key properties of (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene?
(Z)-2-bromo-1-diethoxyphosphorylbut-2-ene has a molecular weight of 271.09 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-1-diethoxyphosphorylbut-2-ene is sourced from PubChem (CID 23262183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).