[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite

C13H30O8P2 — CID 56632827

IUPAC[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
SMILESCCCCC(CC)COCC(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C13H30O8P2/c1-3-5-6-12(4-2)7-19-9-13(8-14,10-20-22(15)16)11-21-23(17)18/h12,14-18H,3-11H2,1-2H3
InChIKeyKRVYAMJUVVBJCU-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.65
Rot. Bonds15

About [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite

[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite (PubChem CID 56632827) has the molecular formula C13H30O8P2 and a molecular weight of 376.32 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
PubChem CID56632827
Molecular FormulaC13H30O8P2
Molecular Weight376.32 g/mol
Exact Mass376.14
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
SMILESCCCCC(CC)COCC(CO)(COP(O)O)COP(O)O
InChIInChI=1S/C13H30O8P2/c1-3-5-6-12(4-2)7-19-9-13(8-14,10-20-22(15)16)11-21-23(17)18/h12,14-18H,3-11H2,1-2H3
InChIKeyKRVYAMJUVVBJCU-UHFFFAOYSA-N
XLogP1.65
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2-ethylhexoxymethanol
CID 18783221
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-(2-ethylhexoxy)-2-methylpropan-2-amine
CID 64535798
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
1-(ethylamino)-3-(2-ethylhexoxy)-2-methylpropan-2-ol
CID 66335346
2-amino-2-cyclopropyl-3-(2-ethylhexoxy)propan-1-ol
CID 64803573
3-(2,2-dimethylpentoxymethyl)heptane
CID 137419140
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite (CID 56632827) is [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite is CCCCC(CC)COCC(CO)(COP(O)O)COP(O)O.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite?
The InChIKey is KRVYAMJUVVBJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30O8P2/c1-3-5-6-12(4-2)7-19-9-13(8-14,10-20-22(15)16)11-21-23(17)18/h12,14-18H,3-11H2,1-2H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite?
[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite has a molecular weight of 376.32 g/mol, XLogP of 1.65, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite is sourced from PubChem (CID 56632827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).