[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate

C33H69O6P — CID 21275871

IUPAC[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COCCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C33H69O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-38-32-33(39-40(34,35)36)31-37-29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,34,35,36)/t33-/m1/s1
InChIKeyJAZQEBPOJXHJNU-MGBGTMOVSA-N
MW592.88 g/mol
LogP10.68
Rot. Bonds34

About [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate

[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate (PubChem CID 21275871) has the molecular formula C33H69O6P and a molecular weight of 592.88 g/mol. Its IUPAC name is [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
PubChem CID21275871
Molecular FormulaC33H69O6P
Molecular Weight592.88 g/mol
Exact Mass592.48
IUPAC Name[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COCCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C33H69O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-38-32-33(39-40(34,35)36)31-37-29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,34,35,36)/t33-/m1/s1
InChIKeyJAZQEBPOJXHJNU-MGBGTMOVSA-N
XLogP10.68
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 510.68
H-Bond Donors ≤ 52
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

(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate
CID 174480283
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
[hydroxy-(1-hydroxy-3-octadecoxypropan-2-yl)oxyphosphoryl]formic acid
CID 10411566
henicosan-4-yl dihydrogen phosphate
CID 175269897
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate (CID 21275871) is [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](COCCCCCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate?
The InChIKey is JAZQEBPOJXHJNU-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H69O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-38-32-33(39-40(34,35)36)31-37-29-27-25-23-21-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,34,35,36)/t33-/m1/s1.
What are the key properties of [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate?
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate has a molecular weight of 592.88 g/mol, XLogP of 10.68, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 21275871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).