7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one

C52H99NO3 — CID 170010891

IUPAC7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one
SMILESC=C(C)CCCCCCCOC(CCCCCCCCCCCOC(=C)C1(C)CCNCC1)CCCCCCCCCC(=O)CC(CCCC)CCCCCC
InChIInChI=1S/C52H99NO3/c1-7-9-11-28-36-49(35-10-8-2)46-50(54)37-29-22-16-15-18-24-31-39-51(56-45-33-26-20-21-27-34-47(3)4)38-30-23-17-13-12-14-19-25-32-44-55-48(5)52(6)40-42-53-43-41-52/h49,51,53H,3,5,7-46H2,1-2,4,6H3
InChIKeyNOGJEIBDRUWLIC-UHFFFAOYSA-N
MW786.37 g/mol
LogP16.36
Rot. Bonds43

About 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one

7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one (PubChem CID 170010891) has the molecular formula C52H99NO3 and a molecular weight of 786.37 g/mol. Its IUPAC name is 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one.

Molecular Properties

Compound Name7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one
PubChem CID170010891
Molecular FormulaC52H99NO3
Molecular Weight786.37 g/mol
Exact Mass785.76
IUPAC Name7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one
SMILESC=C(C)CCCCCCCOC(CCCCCCCCCCCOC(=C)C1(C)CCNCC1)CCCCCCCCCC(=O)CC(CCCC)CCCCCC
InChIInChI=1S/C52H99NO3/c1-7-9-11-28-36-49(35-10-8-2)46-50(54)37-29-22-16-15-18-24-31-39-51(56-45-33-26-20-21-27-34-47(3)4)38-30-23-17-13-12-14-19-25-32-44-55-48(5)52(6)40-42-53-43-41-52/h49,51,53H,3,5,7-46H2,1-2,4,6H3
InChIKeyNOGJEIBDRUWLIC-UHFFFAOYSA-N
XLogP16.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 516.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one?
The IUPAC name of 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one (CID 170010891) is 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one.
What is the SMILES notation for 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one?
The canonical SMILES for 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one is C=C(C)CCCCCCCOC(CCCCCCCCCCCOC(=C)C1(C)CCNCC1)CCCCCCCCCC(=O)CC(CCCC)CCCCCC.
What is the InChIKey of 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one?
The InChIKey is NOGJEIBDRUWLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99NO3/c1-7-9-11-28-36-49(35-10-8-2)46-50(54)37-29-22-16-15-18-24-31-39-51(56-45-33-26-20-21-27-34-47(3)4)38-30-23-17-13-12-14-19-25-32-44-55-48(5)52(6)40-42-53-43-41-52/h49,51,53H,3,5,7-46H2,1-2,4,6H3.
What are the key properties of 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one?
7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one has a molecular weight of 786.37 g/mol, XLogP of 16.36, 43 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-19-(8-methylnon-8-enoxy)-30-[1-(4-methylpiperidin-4-yl)ethenoxy]triacontan-9-one is sourced from PubChem (CID 170010891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).