3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate

C28H57O6P — CID 118636738

IUPAC3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCC(C)(C)C)CC(C)=O
InChIInChI=1S/C28H57O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-24-27(23-26(2)29)25-34-35(30,31)33-22-20-28(3,4)5/h27H,6-25H2,1-5H3,(H,30,31)/t27-/m1/s1
InChIKeyYBXRZOLAIARKKZ-HHHXNRCGSA-N
MW520.73 g/mol
LogP8.65
Rot. Bonds25

About 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate

3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate (PubChem CID 118636738) has the molecular formula C28H57O6P and a molecular weight of 520.73 g/mol. Its IUPAC name is 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate.

Molecular Properties

Compound Name3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate
PubChem CID118636738
Molecular FormulaC28H57O6P
Molecular Weight520.73 g/mol
Exact Mass520.39
IUPAC Name3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCC(C)(C)C)CC(C)=O
InChIInChI=1S/C28H57O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-24-27(23-26(2)29)25-34-35(30,31)33-22-20-28(3,4)5/h27H,6-25H2,1-5H3,(H,30,31)/t27-/m1/s1
InChIKeyYBXRZOLAIARKKZ-HHHXNRCGSA-N
XLogP8.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 58.65
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

[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
CID 162081167
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
acetic acid;dioctyl hydrogen phosphate
CID 175176967
2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
CID 118891613
6-(4-tert-butylpyridin-1-ium-1-yl)hexyl 2-(hexadecoxymethyl)pentyl hydrogen phosphate
CID 10416701
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate?
The IUPAC name of 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate (CID 118636738) is 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate.
What is the SMILES notation for 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate?
The canonical SMILES for 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCC(C)(C)C)CC(C)=O.
What is the InChIKey of 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate?
The InChIKey is YBXRZOLAIARKKZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H57O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-32-24-27(23-26(2)29)25-34-35(30,31)33-22-20-28(3,4)5/h27H,6-25H2,1-5H3,(H,30,31)/t27-/m1/s1.
What are the key properties of 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate?
3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate has a molecular weight of 520.73 g/mol, XLogP of 8.65, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl [(2R)-2-(hexadecoxymethyl)-4-oxopentyl] hydrogen phosphate is sourced from PubChem (CID 118636738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).