2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane

C18H39O7P — CID 14740209

IUPAC2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane
SMILESCCOC(CP(=O)(CC(OCC)OCC)CC(OCC)OCC)OCC
InChIInChI=1S/C18H39O7P/c1-7-20-16(21-8-2)13-26(19,14-17(22-9-3)23-10-4)15-18(24-11-5)25-12-6/h16-18H,7-15H2,1-6H3
InChIKeyKERMSHRKVHWQJI-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.55
Rot. Bonds18

About 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane

2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane (PubChem CID 14740209) has the molecular formula C18H39O7P and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane.

Molecular Properties

Compound Name2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane
PubChem CID14740209
Molecular FormulaC18H39O7P
Molecular Weight398.48 g/mol
Exact Mass398.24
IUPAC Name2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane
SMILESCCOC(CP(=O)(CC(OCC)OCC)CC(OCC)OCC)OCC
InChIInChI=1S/C18H39O7P/c1-7-20-16(21-8-2)13-26(19,14-17(22-9-3)23-10-4)15-18(24-11-5)25-12-6/h16-18H,7-15H2,1-6H3
InChIKeyKERMSHRKVHWQJI-UHFFFAOYSA-N
XLogP3.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

potassium 3,3-diethoxypropan-1-olate
CID 23688415
CID 57451317
CID 57451317
2-(2,2-diethoxyethoxy)acetaldehyde
CID 15582210
diethoxymethyl(methyl)phosphinate
CID 21292315
[diethoxyphosphoryl(ethoxy)methyl]-oxophosphanium
CID 173180122
4,4-diethoxy-2-methylbutanamide
CID 90312844
lithium 1,1-diethoxypropane
CID 11355511
3,3-diethoxypropanoyl chloride
CID 86719470
2,2-diethoxyethoxy(oxo)phosphanium
CID 172806023
1-dipropylphosphoryl-1-ethoxy-N,N-dimethylmethanamine
CID 14954183
3-deuterio-1,1-diethoxypropane
CID 15618247
1-ethoxypropyl hypoiodite
CID 88918187

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane?
The IUPAC name of 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane (CID 14740209) is 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane.
What is the SMILES notation for 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane?
The canonical SMILES for 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane is CCOC(CP(=O)(CC(OCC)OCC)CC(OCC)OCC)OCC.
What is the InChIKey of 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane?
The InChIKey is KERMSHRKVHWQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O7P/c1-7-20-16(21-8-2)13-26(19,14-17(22-9-3)23-10-4)15-18(24-11-5)25-12-6/h16-18H,7-15H2,1-6H3.
What are the key properties of 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane?
2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane has a molecular weight of 398.48 g/mol, XLogP of 3.55, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2-diethoxyethyl)phosphoryl]-1,1-diethoxyethane is sourced from PubChem (CID 14740209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).