4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine

C61H117NO2 — CID 170008410

IUPAC4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine
SMILESC=C(CCCCCCCCCC)CCCCCCCCCC(CCCCCCCCCCCCCOC(=C)C1CCNCC1)CCCCCCCCC(=C)OCCCCCCCCC
InChIInChI=1S/C61H117NO2/c1-6-8-10-12-14-21-29-37-45-57(3)46-38-30-22-20-24-33-41-49-60(50-42-34-26-25-31-39-47-58(4)63-55-43-35-27-13-11-9-7-2)48-40-32-23-18-16-15-17-19-28-36-44-56-64-59(5)61-51-53-62-54-52-61/h60-62H,3-56H2,1-2H3
InChIKeyYNMNYZFLGWZALQ-UHFFFAOYSA-N
MW896.61 g/mol
LogP20.81
Rot. Bonds53

About 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine

4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine (PubChem CID 170008410) has the molecular formula C61H117NO2 and a molecular weight of 896.61 g/mol. Its IUPAC name is 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine.

Molecular Properties

Compound Name4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine
PubChem CID170008410
Molecular FormulaC61H117NO2
Molecular Weight896.61 g/mol
Exact Mass895.91
IUPAC Name4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine
SMILESC=C(CCCCCCCCCC)CCCCCCCCCC(CCCCCCCCCCCCCOC(=C)C1CCNCC1)CCCCCCCCC(=C)OCCCCCCCCC
InChIInChI=1S/C61H117NO2/c1-6-8-10-12-14-21-29-37-45-57(3)46-38-30-22-20-24-33-41-49-60(50-42-34-26-25-31-39-47-58(4)63-55-43-35-27-13-11-9-7-2)48-40-32-23-18-16-15-17-19-28-36-44-56-64-59(5)61-51-53-62-54-52-61/h60-62H,3-56H2,1-2H3
InChIKeyYNMNYZFLGWZALQ-UHFFFAOYSA-N
XLogP20.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.61
LogP ≤ 520.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

CID 132065055
CID 132065055
CID 132065132
CID 132065132
CID 132156682
CID 132156682
CID 144226401
CID 144226401
CID 144712044
CID 144712044
CID 146336876
CID 146336876
CID 153552012
CID 153552012
CID 156043475
CID 156043475
CID 156315785
CID 156315785
CID 170010891
CID 170010891
CID 170010907
CID 170010907
CID 174290705
CID 174290705

Frequently Asked Questions

What is the IUPAC name of 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine?
The IUPAC name of 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine (CID 170008410) is 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine.
What is the SMILES notation for 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine?
The canonical SMILES for 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine is C=C(CCCCCCCCCC)CCCCCCCCCC(CCCCCCCCCCCCCOC(=C)C1CCNCC1)CCCCCCCCC(=C)OCCCCCCCCC.
What is the InChIKey of 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine?
The InChIKey is YNMNYZFLGWZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117NO2/c1-6-8-10-12-14-21-29-37-45-57(3)46-38-30-22-20-24-33-41-49-60(50-42-34-26-25-31-39-47-58(4)63-55-43-35-27-13-11-9-7-2)48-40-32-23-18-16-15-17-19-28-36-44-56-64-59(5)61-51-53-62-54-52-61/h60-62H,3-56H2,1-2H3.
What are the key properties of 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine?
4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine has a molecular weight of 896.61 g/mol, XLogP of 20.81, 53 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[24-methylidene-14-(9-nonoxydec-9-enyl)tetratriacontoxy]ethenyl]piperidine is sourced from PubChem (CID 170008410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).