(3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium

C23H46O6P+ — CID 22673456

IUPAC(3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCOC(COC(C)=O)CO[P+](=O)O
InChIInChI=1S/C23H45O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(20-28-22(2)24)21-29-30(25)26/h23H,3-21H2,1-2H3/p+1
InChIKeyTUVUYMIZQJESNK-UHFFFAOYSA-O
MW449.59 g/mol
LogP6.86
Rot. Bonds23

About (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium

(3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium (PubChem CID 22673456) has the molecular formula C23H46O6P+ and a molecular weight of 449.59 g/mol. Its IUPAC name is (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium
PubChem CID22673456
Molecular FormulaC23H46O6P+
Molecular Weight449.59 g/mol
Exact Mass449.30
IUPAC Name(3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium
SMILESCCCCCCCCCCCCCCCCCCOC(COC(C)=O)CO[P+](=O)O
InChIInChI=1S/C23H45O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(20-28-22(2)24)21-29-30(25)26/h23H,3-21H2,1-2H3/p+1
InChIKeyTUVUYMIZQJESNK-UHFFFAOYSA-O
XLogP6.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dioctoxypropoxy]-hydroxy-oxophosphanium
CID 101003842
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
2-(2-heptoxypropoxy)propyl acetate
CID 155100621
[3-propoxy-2-(2-propoxyethoxy)propyl] acetate
CID 162455221
2,3-didecoxypropyl decanoate
CID 87344729
azane;hexoxy-hydroxy-oxophosphanium
CID 174618925
octane;propyl acetate
CID 174786724
2,3-dipropoxypropyl acetate;ethylphosphane;methane
CID 158965859
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium?
The IUPAC name of (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium (CID 22673456) is (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium.
What is the SMILES notation for (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium?
The canonical SMILES for (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium is CCCCCCCCCCCCCCCCCCOC(COC(C)=O)CO[P+](=O)O.
What is the InChIKey of (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium?
The InChIKey is TUVUYMIZQJESNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H45O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(20-28-22(2)24)21-29-30(25)26/h23H,3-21H2,1-2H3/p+1.
What are the key properties of (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium?
(3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium has a molecular weight of 449.59 g/mol, XLogP of 6.86, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-octadecoxypropoxy)-hydroxy-oxophosphanium is sourced from PubChem (CID 22673456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).