[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite

C24H52O6P2 — CID 59023637

IUPAC[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOPC(O)OCC(C)(C)COP(O)O
InChIInChI=1S/C24H52O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-31-23(25)28-21-24(2,3)22-30-32(26)27/h23,25-27,31H,4-22H2,1-3H3
InChIKeySQVQDVJQLBFTAW-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.40
Rot. Bonds25

About [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite

[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite (PubChem CID 59023637) has the molecular formula C24H52O6P2 and a molecular weight of 498.62 g/mol. Its IUPAC name is [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite.

Molecular Properties

Compound Name[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite
PubChem CID59023637
Molecular FormulaC24H52O6P2
Molecular Weight498.62 g/mol
Exact Mass498.32
IUPAC Name[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCOPC(O)OCC(C)(C)COP(O)O
InChIInChI=1S/C24H52O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-31-23(25)28-21-24(2,3)22-30-32(26)27/h23,25-27,31H,4-22H2,1-3H3
InChIKeySQVQDVJQLBFTAW-UHFFFAOYSA-N
XLogP7.40
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane
CID 91360431
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
CID 54219937
azane;hexyl dihydrogen phosphite
CID 173357133
pentyl dihydrogen phosphite;zinc
CID 88839337
(1-dihydroxyphosphanyloxy-2,2-dimethylhenicosan-3-yl) dihydrogen phosphite
CID 173214467
2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
1-(1-hexadecoxypropoxy)propan-1-ol
CID 21317072
1-heptoxypropan-1-ol
CID 19598529
1-undecoxypropan-1-ol
CID 139971923
1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propoxy]octane
CID 134366206
didecyl hydrogen phosphite
CID 14151265
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite?
The IUPAC name of [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite (CID 59023637) is [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite.
What is the SMILES notation for [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite?
The canonical SMILES for [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite is CCCCCCCCCCCCCCCCCCOPC(O)OCC(C)(C)COP(O)O.
What is the InChIKey of [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite?
The InChIKey is SQVQDVJQLBFTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52O6P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-31-23(25)28-21-24(2,3)22-30-32(26)27/h23,25-27,31H,4-22H2,1-3H3.
What are the key properties of [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite?
[3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite has a molecular weight of 498.62 g/mol, XLogP of 7.40, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(octadecoxyphosphanyl)methoxy]-2,2-dimethylpropyl] dihydrogen phosphite is sourced from PubChem (CID 59023637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).