2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate

C21H45O6P — CID 87276102

IUPAC2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
SMILESCC(C)CCCCCCCCCCCCCCCOP(=O)(O)OCC(O)CO
InChIInChI=1S/C21H45O6P/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-28(24,25)27-19-21(23)18-22/h20-23H,3-19H2,1-2H3,(H,24,25)
InChIKeyPHSXXZQAGYUASL-UHFFFAOYSA-N
MW424.56 g/mol
LogP5.59
Rot. Bonds21

About 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate

2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate (PubChem CID 87276102) has the molecular formula C21H45O6P and a molecular weight of 424.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
PubChem CID87276102
Molecular FormulaC21H45O6P
Molecular Weight424.56 g/mol
Exact Mass424.30
IUPAC Name2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate
SMILESCC(C)CCCCCCCCCCCCCCCOP(=O)(O)OCC(O)CO
InChIInChI=1S/C21H45O6P/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-28(24,25)27-19-21(23)18-22/h20-23H,3-19H2,1-2H3,(H,24,25)
InChIKeyPHSXXZQAGYUASL-UHFFFAOYSA-N
XLogP5.59
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.59
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

bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
CID 118891613
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 15-methylhexadecanoate
CID 131823298
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 19-methylicosanoate
CID 131823320
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
CID 175855975
CID 175855975
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate (CID 87276102) is 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate is CC(C)CCCCCCCCCCCCCCCOP(=O)(O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate?
The InChIKey is PHSXXZQAGYUASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O6P/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-28(24,25)27-19-21(23)18-22/h20-23H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate?
2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate has a molecular weight of 424.56 g/mol, XLogP of 5.59, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 16-methylheptadecyl hydrogen phosphate is sourced from PubChem (CID 87276102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).