(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate

C21H45O6P — CID 18943334

IUPAC(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)O
InChIInChI=1S/C21H45O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-21(19-22)27-28(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)
InChIKeyMXQNYRNRFCRAEZ-UHFFFAOYSA-N
MW424.56 g/mol
LogP5.73
Rot. Bonds22

About (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate

(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate (PubChem CID 18943334) has the molecular formula C21H45O6P and a molecular weight of 424.56 g/mol. Its IUPAC name is (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
PubChem CID18943334
Molecular FormulaC21H45O6P
Molecular Weight424.56 g/mol
Exact Mass424.30
IUPAC Name(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)O
InChIInChI=1S/C21H45O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-21(19-22)27-28(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)
InChIKeyMXQNYRNRFCRAEZ-UHFFFAOYSA-N
XLogP5.73
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
CID 10411566
(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate
CID 174480283
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
(2S)-2-amino-3-[[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl]oxy-hydroxyphosphoryl]oxypropanoic acid
CID 22865319
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
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)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 140522104
[(2S)-1-hydroxy-3-pentoxypropan-2-yl] (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
CID 87697892

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate?
The IUPAC name of (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate (CID 18943334) is (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate?
The canonical SMILES for (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)O.
What is the InChIKey of (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate?
The InChIKey is MXQNYRNRFCRAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-21(19-22)27-28(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25).
What are the key properties of (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate?
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate has a molecular weight of 424.56 g/mol, XLogP of 5.73, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 18943334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).