2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane

C65H106O12 — CID 101183782

IUPAC2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COCCOCCOCCOCC1COCCOCCOCCOCCOCCO1)OCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C65H106O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-35-72-53-61(76-36-24-21-18-15-16-19-22-26-57-29-30-60-32-31-58-27-25-28-59-33-34-63(57)65(60)64(58)59)54-73-48-45-69-41-42-70-47-50-75-56-62-55-74-49-46-68-40-39-66-37-38-67-43-44-71-51-52-77-62/h25,27-34,61-62H,2-24,26,35-56H2,1H3/t61-,62?/m0/s1
InChIKeyYHJKYEMGUOOHFE-HBKTZFFRSA-N
MW1079.55 g/mol
LogP14.07
Rot. Bonds43

About 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane

2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane (PubChem CID 101183782) has the molecular formula C65H106O12 and a molecular weight of 1079.55 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane.

Molecular Properties

Compound Name2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
PubChem CID101183782
Molecular FormulaC65H106O12
Molecular Weight1079.55 g/mol
Exact Mass1078.77
IUPAC Name2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COCCOCCOCCOCC1COCCOCCOCCOCCOCCO1)OCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C65H106O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-35-72-53-61(76-36-24-21-18-15-16-19-22-26-57-29-30-60-32-31-58-27-25-28-59-33-34-63(57)65(60)64(58)59)54-73-48-45-69-41-42-70-47-50-75-56-62-55-74-49-46-68-40-39-66-37-38-67-43-44-71-51-52-77-62/h25,27-34,61-62H,2-24,26,35-56H2,1H3/t61-,62?/m0/s1
InChIKeyYHJKYEMGUOOHFE-HBKTZFFRSA-N
XLogP14.07
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.55
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The IUPAC name of 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) is 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane.
What is the SMILES notation for 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The canonical SMILES for 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane is CCCCCCCCCCCCCCCCCCOC[C@@H](COCCOCCOCCOCC1COCCOCCOCCOCCOCCO1)OCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The InChIKey is YHJKYEMGUOOHFE-HBKTZFFRSA-N. The full InChI is InChI=1S/C65H106O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-35-72-53-61(76-36-24-21-18-15-16-19-22-26-57-29-30-60-32-31-58-27-25-28-59-33-34-63(57)65(60)64(58)59)54-73-48-45-69-41-42-70-47-50-75-56-62-55-74-49-46-68-40-39-66-37-38-67-43-44-71-51-52-77-62/h25,27-34,61-62H,2-24,26,35-56H2,1H3/t61-,62?/m0/s1.
What are the key properties of 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane has a molecular weight of 1079.55 g/mol, XLogP of 14.07, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2S)-3-octadecoxy-2-(9-pyren-1-ylnonoxy)propoxy]ethoxy]ethoxy]ethoxymethyl]-1,4,7,10,13,16-hexaoxacyclooctadecane is sourced from PubChem (CID 101183782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).