3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate

C9H23O6P — CID 18686709

IUPAC3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate
SMILESCCOP(=O)(CCC(OC)OC)OCC.O
InChIInChI=1S/C9H21O5P.H2O/c1-5-13-15(10,14-6-2)8-7-9(11-3)12-4;/h9H,5-8H2,1-4H3;1H2
InChIKeyWPTXEFSZPOGRIX-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.44
Rot. Bonds9

About 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate

3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate (PubChem CID 18686709) has the molecular formula C9H23O6P and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate
PubChem CID18686709
Molecular FormulaC9H23O6P
Molecular Weight258.25 g/mol
Exact Mass258.12
IUPAC Name3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate
SMILESCCOP(=O)(CCC(OC)OC)OCC.O
InChIInChI=1S/C9H21O5P.H2O/c1-5-13-15(10,14-6-2)8-7-9(11-3)12-4;/h9H,5-8H2,1-4H3;1H2
InChIKeyWPTXEFSZPOGRIX-UHFFFAOYSA-N
XLogP1.44
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphorylethyl-tris(1-methoxyethoxy)silane
CID 18688092
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate
CID 174999001
5-diethoxyphosphorylpentanenitrile
CID 54374059
1-[3,3-dimethoxypropyl(methyl)phosphoryl]oxy-2-methylpropane
CID 14693348
2-diethoxyphosphorylethanamine;hydrochloride
CID 21435836
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
1-diethoxyphosphoryldecane
CID 2773697
2-deuterio-1-diethoxyphosphorylbutane
CID 102385353
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
1-diethoxyphosphorylundecane
CID 57360026
(2R)-2-azido-4-diethoxyphosphorylbutanoic acid
CID 101406077
1-diethoxyphosphoryl-N,N-dimethyldodecan-3-amine
CID 87440286

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate?
The IUPAC name of 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate (CID 18686709) is 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate.
What is the SMILES notation for 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate?
The canonical SMILES for 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate is CCOP(=O)(CCC(OC)OC)OCC.O.
What is the InChIKey of 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate?
The InChIKey is WPTXEFSZPOGRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5P.H2O/c1-5-13-15(10,14-6-2)8-7-9(11-3)12-4;/h9H,5-8H2,1-4H3;1H2.
What are the key properties of 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate?
3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate has a molecular weight of 258.25 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate is sourced from PubChem (CID 18686709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).