[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate

C31H65O8P — CID 58404338

IUPAC[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCC)OCCCCC(OCC)OCC
InChIInChI=1S/C31H65O8P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-22-26-34-28-30(29-39-40(32,33)38-25-6-2)37-27-23-21-24-31(35-7-3)36-8-4/h30-31H,5-29H2,1-4H3,(H,32,33)
InChIKeyLRNXZGJUTBYONP-UHFFFAOYSA-N
MW596.83 g/mol
LogP8.98
Rot. Bonds33

About [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate

[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate (PubChem CID 58404338) has the molecular formula C31H65O8P and a molecular weight of 596.83 g/mol. Its IUPAC name is [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate.

Molecular Properties

Compound Name[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
PubChem CID58404338
Molecular FormulaC31H65O8P
Molecular Weight596.83 g/mol
Exact Mass596.44
IUPAC Name[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCC)OCCCCC(OCC)OCC
InChIInChI=1S/C31H65O8P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-22-26-34-28-30(29-39-40(32,33)38-25-6-2)37-27-23-21-24-31(35-7-3)36-8-4/h30-31H,5-29H2,1-4H3,(H,32,33)
InChIKeyLRNXZGJUTBYONP-UHFFFAOYSA-N
XLogP8.98
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate
CID 140576378
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487

Frequently Asked Questions

What is the IUPAC name of [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate?
The IUPAC name of [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate (CID 58404338) is [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate.
What is the SMILES notation for [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate?
The canonical SMILES for [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCC)OCCCCC(OCC)OCC.
What is the InChIKey of [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate?
The InChIKey is LRNXZGJUTBYONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65O8P/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-22-26-34-28-30(29-39-40(32,33)38-25-6-2)37-27-23-21-24-31(35-7-3)36-8-4/h30-31H,5-29H2,1-4H3,(H,32,33).
What are the key properties of [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate?
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate has a molecular weight of 596.83 g/mol, XLogP of 8.98, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate is sourced from PubChem (CID 58404338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).