2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol

C52H82O6 — CID 71353760

IUPAC2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCCOCC(COCCOCCOCCO)OCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C52H82O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-36-56-43-49(44-57-42-41-55-40-39-54-38-35-53)58-37-24-21-18-15-16-19-22-26-45-29-30-48-32-31-46-27-25-28-47-33-34-50(45)52(48)51(46)47/h25,27-34,49,53H,2-24,26,35-44H2,1H3
InChIKeyUKYQKDOYSSSQQB-UHFFFAOYSA-N
MW803.22 g/mol
LogP13.56
Rot. Bonds40

About 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol (PubChem CID 71353760) has the molecular formula C52H82O6 and a molecular weight of 803.22 g/mol. Its IUPAC name is 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol
PubChem CID71353760
Molecular FormulaC52H82O6
Molecular Weight803.22 g/mol
Exact Mass802.61
IUPAC Name2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCCOCC(COCCOCCOCCO)OCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C52H82O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-36-56-43-49(44-57-42-41-55-40-39-54-38-35-53)58-37-24-21-18-15-16-19-22-26-45-29-30-48-32-31-46-27-25-28-47-33-34-50(45)52(48)51(46)47/h25,27-34,49,53H,2-24,26,35-44H2,1H3
InChIKeyUKYQKDOYSSSQQB-UHFFFAOYSA-N
XLogP13.56
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.22
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 101183782
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-hexadecylpyrene
CID 12966317
(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
CID 11531820
1-bromo-6-(3,4-didodecoxybutyl)pyrene
CID 102483042
1-[4-[1-[hexyl-(4-nitrophenoxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxybutyl]pyrene
CID 101026248
1,6-dioctadecylpyrene
CID 59510038
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
[1-[10-(4-pyren-1-ylbutoxy)decoxy]-3-trityloxypropan-2-yl] benzoate
CID 87827841
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
CID 175432010

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol (CID 71353760) is 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol is CCCCCCCCCCCCCCCCCCOCC(COCCOCCOCCO)OCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol?
The InChIKey is UKYQKDOYSSSQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-36-56-43-49(44-57-42-41-55-40-39-54-38-35-53)58-37-24-21-18-15-16-19-22-26-45-29-30-48-32-31-46-27-25-28-47-33-34-50(45)52(48)51(46)47/h25,27-34,49,53H,2-24,26,35-44H2,1H3.
What are the key properties of 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol has a molecular weight of 803.22 g/mol, XLogP of 13.56, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 71353760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).