4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine

C47H91NO6 — CID 170010907

IUPAC4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine
SMILESC=C(CCCCCCCCCOCC(COCCOCCCCCOCCOC(=C)C1(C)CCNCC1)OCCCCCCCC)CC(CC)CCCC
InChIInChI=1S/C47H91NO6/c1-7-10-12-13-19-25-35-54-46(41-51-34-22-18-16-14-15-17-21-26-43(4)40-45(9-3)27-11-8-2)42-52-37-36-49-32-23-20-24-33-50-38-39-53-44(5)47(6)28-30-48-31-29-47/h45-46,48H,4-5,7-42H2,1-3,6H3
InChIKeyQWXKDXDMEWGPBB-UHFFFAOYSA-N
MW766.25 g/mol
LogP12.17
Rot. Bonds42

About 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine

4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine (PubChem CID 170010907) has the molecular formula C47H91NO6 and a molecular weight of 766.25 g/mol. Its IUPAC name is 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine
PubChem CID170010907
Molecular FormulaC47H91NO6
Molecular Weight766.25 g/mol
Exact Mass765.68
IUPAC Name4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine
SMILESC=C(CCCCCCCCCOCC(COCCOCCCCCOCCOC(=C)C1(C)CCNCC1)OCCCCCCCC)CC(CC)CCCC
InChIInChI=1S/C47H91NO6/c1-7-10-12-13-19-25-35-54-46(41-51-34-22-18-16-14-15-17-21-26-43(4)40-45(9-3)27-11-8-2)42-52-37-36-49-32-23-20-24-33-50-38-39-53-44(5)47(6)28-30-48-31-29-47/h45-46,48H,4-5,7-42H2,1-3,6H3
InChIKeyQWXKDXDMEWGPBB-UHFFFAOYSA-N
XLogP12.17
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.25
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine?
The IUPAC name of 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine (CID 170010907) is 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine.
What is the SMILES notation for 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine?
The canonical SMILES for 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine is C=C(CCCCCCCCCOCC(COCCOCCCCCOCCOC(=C)C1(C)CCNCC1)OCCCCCCCC)CC(CC)CCCC.
What is the InChIKey of 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine?
The InChIKey is QWXKDXDMEWGPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO6/c1-7-10-12-13-19-25-35-54-46(41-51-34-22-18-16-14-15-17-21-26-43(4)40-45(9-3)27-11-8-2)42-52-37-36-49-32-23-20-24-33-50-38-39-53-44(5)47(6)28-30-48-31-29-47/h45-46,48H,4-5,7-42H2,1-3,6H3.
What are the key properties of 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine?
4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine has a molecular weight of 766.25 g/mol, XLogP of 12.17, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[5-[2-[3-(12-ethyl-10-methylidenehexadecoxy)-2-octoxypropoxy]ethoxy]pentoxy]ethoxy]ethenyl]-4-methylpiperidine is sourced from PubChem (CID 170010907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).