1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane

C10H20BrO3P — CID 134992984

IUPAC1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane
SMILESCCCCOP(=O)(/C=C\Br)OCCCC
InChIInChI=1S/C10H20BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h7,10H,3-6,8-9H2,1-2H3/b10-7-
InChIKeyYVSXXCUHDWJBJL-YFHOEESVSA-N
MW299.14 g/mol
LogP4.68
Rot. Bonds9

About 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane

1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane (PubChem CID 134992984) has the molecular formula C10H20BrO3P and a molecular weight of 299.14 g/mol. Its IUPAC name is 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane.

Molecular Properties

Compound Name1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane
PubChem CID134992984
Molecular FormulaC10H20BrO3P
Molecular Weight299.14 g/mol
Exact Mass298.03
IUPAC Name1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane
SMILESCCCCOP(=O)(/C=C\Br)OCCCC
InChIInChI=1S/C10H20BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h7,10H,3-6,8-9H2,1-2H3/b10-7-
InChIKeyYVSXXCUHDWJBJL-YFHOEESVSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (4-bromobutyl)phosphonate
CID 14411016
Phosphonic acid, (2-bromoethyl)-, dibutyl ester
CID 3057416
Dibutyl ethenylphosphonate
CID 12447819
Diethyl 4-bromo-2-butenylphosphonate
CID 54254531
Diethyl bromovinylphosphonate
CID 129806153
Dibutyl 3-bromopropylphosphonate
CID 129830485
(Z)-1-bromo-2-diethoxyphosphorylethene
CID 134996496
4-Bromobutyl-butoxy-oxophosphanium
CID 176424973
(E)-1-bromo-4-diethoxyphosphorylbut-2-ene
CID 12732939
1-Bromo-1-diethoxyphosphorylbutane
CID 13975239
1-Bromo-4-dibutoxyphosphoryl-butane
CID 54005884
1-Bromo-4-[ethoxy(ethyl)phosphoryl]oxybutane
CID 57007703

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane?
The IUPAC name of 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane (CID 134992984) is 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane.
What is the SMILES notation for 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane?
The canonical SMILES for 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane is CCCCOP(=O)(/C=C\Br)OCCCC.
What is the InChIKey of 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane?
The InChIKey is YVSXXCUHDWJBJL-YFHOEESVSA-N. The full InChI is InChI=1S/C10H20BrO3P/c1-3-5-8-13-15(12,10-7-11)14-9-6-4-2/h7,10H,3-6,8-9H2,1-2H3/b10-7-.
What are the key properties of 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane?
1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane has a molecular weight of 299.14 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-2-bromoethenyl]-butoxyphosphoryl]oxybutane is sourced from PubChem (CID 134992984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).