1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane

C10H22BrO4P — CID 146629456

IUPAC1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane
SMILESCCOC(OCC)P(=O)(OCC)C(Br)CC
InChIInChI=1S/C10H22BrO4P/c1-5-9(11)16(12,15-8-4)10(13-6-2)14-7-3/h9-10H,5-8H2,1-4H3
InChIKeyDFEURWITGSWDGZ-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.79
Rot. Bonds9

About 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane

1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane (PubChem CID 146629456) has the molecular formula C10H22BrO4P and a molecular weight of 317.16 g/mol. Its IUPAC name is 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane.

Molecular Properties

Compound Name1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane
PubChem CID146629456
Molecular FormulaC10H22BrO4P
Molecular Weight317.16 g/mol
Exact Mass316.04
IUPAC Name1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane
SMILESCCOC(OCC)P(=O)(OCC)C(Br)CC
InChIInChI=1S/C10H22BrO4P/c1-5-9(11)16(12,15-8-4)10(13-6-2)14-7-3/h9-10H,5-8H2,1-4H3
InChIKeyDFEURWITGSWDGZ-UHFFFAOYSA-N
XLogP3.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
CID 102433122
3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile
CID 14362805
N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine
CID 102231884
(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid
CID 129382691
O-[[diethoxymethyl(ethoxy)phosphoryl]methyl]hydroxylamine
CID 14516597
diethoxymethyl(methyl)phosphinate
CID 21292315
1-[1-aminoethyl(ethoxy)phosphoryl]ethanamine;hydrochloride
CID 22415619
1-chloro-2-[2-chloroethoxy(diethoxymethyl)phosphoryl]oxyethane
CID 131851562
1-bromo-1-ethoxypropane
CID 21478527
diethoxyphosphorylcarbonyl(trihydroxy)phosphanium
CID 57080631
diethyl 1-fluoropropyl phosphate
CID 174844382
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane?
The IUPAC name of 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane (CID 146629456) is 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane.
What is the SMILES notation for 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane?
The canonical SMILES for 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane is CCOC(OCC)P(=O)(OCC)C(Br)CC.
What is the InChIKey of 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane?
The InChIKey is DFEURWITGSWDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrO4P/c1-5-9(11)16(12,15-8-4)10(13-6-2)14-7-3/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane?
1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane has a molecular weight of 317.16 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane is sourced from PubChem (CID 146629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).