[(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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Related Compounds

2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
2-heptadecoxyethyl methyl hydrogen phosphate
CID 175908043
[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
methyl pentadecyl hydrogen phosphate
CID 175295583
methyl octyl hydrogen phosphate
CID 13032455
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
CID 46223660

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).