[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate

C29H59O6P — CID 168874415

IUPAC[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC)OCC1CCCCC1
InChIInChI=1S/C29H59O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-26-29(27-35-36(30,31)32-2)34-25-28-22-19-18-20-23-28/h28-29H,3-27H2,1-2H3,(H,30,31)/t29-/m1/s1
InChIKeyHXHGGGNACMIZAL-GDLZYMKVSA-N
MW534.76 g/mol
LogP8.99
Rot. Bonds26

About [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate

[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate (PubChem CID 168874415) has the molecular formula C29H59O6P and a molecular weight of 534.76 g/mol. Its IUPAC name is [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate
PubChem CID168874415
Molecular FormulaC29H59O6P
Molecular Weight534.76 g/mol
Exact Mass534.40
IUPAC Name[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC)OCC1CCCCC1
InChIInChI=1S/C29H59O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-26-29(27-35-36(30,31)32-2)34-25-28-22-19-18-20-23-28/h28-29H,3-27H2,1-2H3,(H,30,31)/t29-/m1/s1
InChIKeyHXHGGGNACMIZAL-GDLZYMKVSA-N
XLogP8.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 58.99
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate?
The IUPAC name of [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate (CID 168874415) is [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate?
The canonical SMILES for [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC)OCC1CCCCC1.
What is the InChIKey of [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate?
The InChIKey is HXHGGGNACMIZAL-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H59O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-26-29(27-35-36(30,31)32-2)34-25-28-22-19-18-20-23-28/h28-29H,3-27H2,1-2H3,(H,30,31)/t29-/m1/s1.
What are the key properties of [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate?
[(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate has a molecular weight of 534.76 g/mol, XLogP of 8.99, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(cyclohexylmethoxy)-3-octadecoxypropyl] methyl hydrogen phosphate is sourced from PubChem (CID 168874415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).