(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate

C24H50O5P- — CID 177097808

IUPAC(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])C(C)C
InChIInChI=1S/C24H51O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-21-24(25)22-29-30(26,27)23(2)3/h23-25H,4-22H2,1-3H3,(H,26,27)/p-1
InChIKeyRTORFGVDCNBQKL-UHFFFAOYSA-M
MW449.63 g/mol
LogP6.60
Rot. Bonds23

About (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate

(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate (PubChem CID 177097808) has the molecular formula C24H50O5P- and a molecular weight of 449.63 g/mol. Its IUPAC name is (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate.

Molecular Properties

Compound Name(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
PubChem CID177097808
Molecular FormulaC24H50O5P-
Molecular Weight449.63 g/mol
Exact Mass449.34
IUPAC Name(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])C(C)C
InChIInChI=1S/C24H51O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-21-24(25)22-29-30(26,27)23(2)3/h23-25H,4-22H2,1-3H3,(H,26,27)/p-1
InChIKeyRTORFGVDCNBQKL-UHFFFAOYSA-M
XLogP6.60
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 56.60
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

ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate
CID 142548797
[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172711889
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
aluminum tris(pentoxy(propan-2-yl)phosphinate)
CID 160665001
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
sodium 2-[(2-hydroxy-3-tetradecoxypropyl)amino]ethyl phosphate
CID 19694614

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate?
The IUPAC name of (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate (CID 177097808) is (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate.
What is the SMILES notation for (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate?
The canonical SMILES for (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate is CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])C(C)C.
What is the InChIKey of (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate?
The InChIKey is RTORFGVDCNBQKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H51O5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-21-24(25)22-29-30(26,27)23(2)3/h23-25H,4-22H2,1-3H3,(H,26,27)/p-1.
What are the key properties of (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate?
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate has a molecular weight of 449.63 g/mol, XLogP of 6.60, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate is sourced from PubChem (CID 177097808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).