non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate

C45H83NO6 — CID 123852655

IUPACnon-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
SMILESCCCCCCC=CCOC(=O)CCCCCCCCOC(CCCCN1CCCC1)OCCCCCCCCC(=O)OCC=CCCCCCC
InChIInChI=1S/C45H83NO6/c1-3-5-7-9-13-19-29-39-49-43(47)33-23-17-11-15-21-31-41-51-45(35-25-26-36-46-37-27-28-38-46)52-42-32-22-16-12-18-24-34-44(48)50-40-30-20-14-10-8-6-4-2/h19-20,29-30,45H,3-18,21-28,31-42H2,1-2H3
InChIKeyFKENEMTUWYMGQQ-UHFFFAOYSA-N
MW734.16 g/mol
LogP12.21
Rot. Bonds39

About non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate

non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate (PubChem CID 123852655) has the molecular formula C45H83NO6 and a molecular weight of 734.16 g/mol. Its IUPAC name is non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate.

Molecular Properties

Compound Namenon-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
PubChem CID123852655
Molecular FormulaC45H83NO6
Molecular Weight734.16 g/mol
Exact Mass733.62
IUPAC Namenon-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
SMILESCCCCCCC=CCOC(=O)CCCCCCCCOC(CCCCN1CCCC1)OCCCCCCCCC(=O)OCC=CCCCCCC
InChIInChI=1S/C45H83NO6/c1-3-5-7-9-13-19-29-39-49-43(47)33-23-17-11-15-21-31-41-51-45(35-25-26-36-46-37-27-28-38-46)52-42-32-22-16-12-18-24-34-44(48)50-40-30-20-14-10-8-6-4-2/h19-20,29-30,45H,3-18,21-28,31-42H2,1-2H3
InChIKeyFKENEMTUWYMGQQ-UHFFFAOYSA-N
XLogP12.21
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.16
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate with MolForge

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Related Compounds

2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
CID 164552461
[(Z)-non-2-enyl] decanoate
CID 88564768
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810

Frequently Asked Questions

What is the IUPAC name of non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate?
The IUPAC name of non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate (CID 123852655) is non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate.
What is the SMILES notation for non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate?
The canonical SMILES for non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate is CCCCCCC=CCOC(=O)CCCCCCCCOC(CCCCN1CCCC1)OCCCCCCCCC(=O)OCC=CCCCCCC.
What is the InChIKey of non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate?
The InChIKey is FKENEMTUWYMGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83NO6/c1-3-5-7-9-13-19-29-39-49-43(47)33-23-17-11-15-21-31-41-51-45(35-25-26-36-46-37-27-28-38-46)52-42-32-22-16-12-18-24-34-44(48)50-40-30-20-14-10-8-6-4-2/h19-20,29-30,45H,3-18,21-28,31-42H2,1-2H3.
What are the key properties of non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate?
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate has a molecular weight of 734.16 g/mol, XLogP of 12.21, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate is sourced from PubChem (CID 123852655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).