1-deuterio-3-diethoxyphosphorylbutane

C8H19O3P — CID 58697726

IUPAC1-deuterio-3-diethoxyphosphorylbutane
SMILES[2H]CCC(C)P(=O)(OCC)OCC
InChIInChI=1S/C8H19O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h8H,5-7H2,1-4H3/i1D
InChIKeyTZMPEZLXOGOPPQ-MICDWDOJSA-N
MW195.22 g/mol
LogP3.05
Rot. Bonds7

About 1-deuterio-3-diethoxyphosphorylbutane

1-deuterio-3-diethoxyphosphorylbutane (PubChem CID 58697726) has the molecular formula C8H19O3P and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-deuterio-3-diethoxyphosphorylbutane.

Molecular Properties

Compound Name1-deuterio-3-diethoxyphosphorylbutane
PubChem CID58697726
Molecular FormulaC8H19O3P
Molecular Weight195.22 g/mol
Exact Mass195.11
IUPAC Name1-deuterio-3-diethoxyphosphorylbutane
SMILES[2H]CCC(C)P(=O)(OCC)OCC
InChIInChI=1S/C8H19O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h8H,5-7H2,1-4H3/i1D
InChIKeyTZMPEZLXOGOPPQ-MICDWDOJSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 53.05
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

2-diethoxyphosphorylbutane
CID 2733649
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
1-diethoxyphosphorylethanamine
CID 5149858
methyl 3-diethoxyphosphorylbutanoate
CID 14418068
[diethoxyphosphoryl(trimethylsilyl)methyl]-trimethylsilane
CID 13199614
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
(2S,3R)-3-diethoxyphosphorylpentan-2-ol
CID 166436787
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
dichloro(1-diethoxyphosphorylpropoxy)stibane
CID 23412711
3-diethoxyphosphorylbut-1-ene
CID 13357671
2,8-bis(diethoxyphosphoryl)decane;2,7,8-tris(diethoxyphosphoryl)decane
CID 163580993

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-diethoxyphosphorylbutane?
The IUPAC name of 1-deuterio-3-diethoxyphosphorylbutane (CID 58697726) is 1-deuterio-3-diethoxyphosphorylbutane.
What is the SMILES notation for 1-deuterio-3-diethoxyphosphorylbutane?
The canonical SMILES for 1-deuterio-3-diethoxyphosphorylbutane is [2H]CCC(C)P(=O)(OCC)OCC.
What is the InChIKey of 1-deuterio-3-diethoxyphosphorylbutane?
The InChIKey is TZMPEZLXOGOPPQ-MICDWDOJSA-N. The full InChI is InChI=1S/C8H19O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h8H,5-7H2,1-4H3/i1D.
What are the key properties of 1-deuterio-3-diethoxyphosphorylbutane?
1-deuterio-3-diethoxyphosphorylbutane has a molecular weight of 195.22 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-3-diethoxyphosphorylbutane is sourced from PubChem (CID 58697726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).