[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid

C22H45O7P — CID 10411566

IUPAC[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)C(=O)O
InChIInChI=1S/C22H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-21(19-23)29-30(26,27)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyHNPWYFDZOOMDFT-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.51
Rot. Bonds23

About [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid

[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid (PubChem CID 10411566) has the molecular formula C22H45O7P and a molecular weight of 452.57 g/mol. Its IUPAC name is [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid.

Molecular Properties

Compound Name[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
PubChem CID10411566
Molecular FormulaC22H45O7P
Molecular Weight452.57 g/mol
Exact Mass452.29
IUPAC Name[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)C(=O)O
InChIInChI=1S/C22H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-21(19-23)29-30(26,27)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)(H,26,27)
InChIKeyHNPWYFDZOOMDFT-UHFFFAOYSA-N
XLogP6.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.51
H-Bond Donors ≤ 53
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

(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 22865319
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 140522104
2-methyl-3-undecoxypropan-1-ol
CID 138675065
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
(1-hydroxy-3-tetradecoxypropan-2-yl) methyl carbonate
CID 54143441

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid?
The IUPAC name of [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid (CID 10411566) is [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid.
What is the SMILES notation for [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid?
The canonical SMILES for [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid is CCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)C(=O)O.
What is the InChIKey of [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid?
The InChIKey is HNPWYFDZOOMDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-21(19-23)29-30(26,27)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)(H,26,27).
What are the key properties of [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid?
[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid has a molecular weight of 452.57 g/mol, XLogP of 6.51, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid is sourced from PubChem (CID 10411566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).