bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

C42H75F4NO4 — CID 167577891

IUPACbis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCC(F)(F)/C=C\CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC/C=C\C(F)(F)CCCC)CCCCCN(C)C
InChIInChI=1S/C42H75F4NO4/c1-5-7-31-41(43,44)33-21-24-36-50-39(48)29-19-13-9-11-16-26-38(28-18-15-23-35-47(3)4)27-17-12-10-14-20-30-40(49)51-37-25-22-34-42(45,46)32-8-6-2/h21-22,33-34,38H,5-20,23-32,35-37H2,1-4H3/b33-21-,34-22-
InChIKeyUWEYWZPGHIGPMM-YWQXDYITSA-N
MW734.06 g/mol
LogP12.82
Rot. Bonds36

About bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate

bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (PubChem CID 167577891) has the molecular formula C42H75F4NO4 and a molecular weight of 734.06 g/mol. Its IUPAC name is bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
PubChem CID167577891
Molecular FormulaC42H75F4NO4
Molecular Weight734.06 g/mol
Exact Mass733.56
IUPAC Namebis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
SMILESCCCCC(F)(F)/C=C\CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC/C=C\C(F)(F)CCCC)CCCCCN(C)C
InChIInChI=1S/C42H75F4NO4/c1-5-7-31-41(43,44)33-21-24-36-50-39(48)29-19-13-9-11-16-26-38(28-18-15-23-35-47(3)4)27-17-12-10-14-20-30-40(49)51-37-25-22-34-42(45,46)32-8-6-2/h21-22,33-34,38H,5-20,23-32,35-37H2,1-4H3/b33-21-,34-22-
InChIKeyUWEYWZPGHIGPMM-YWQXDYITSA-N
XLogP12.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The IUPAC name of bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate (CID 167577891) is bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is CCCCC(F)(F)/C=C\CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC/C=C\C(F)(F)CCCC)CCCCCN(C)C.
What is the InChIKey of bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
The InChIKey is UWEYWZPGHIGPMM-YWQXDYITSA-N. The full InChI is InChI=1S/C42H75F4NO4/c1-5-7-31-41(43,44)33-21-24-36-50-39(48)29-19-13-9-11-16-26-38(28-18-15-23-35-47(3)4)27-17-12-10-14-20-30-40(49)51-37-25-22-34-42(45,46)32-8-6-2/h21-22,33-34,38H,5-20,23-32,35-37H2,1-4H3/b33-21-,34-22-.
What are the key properties of bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate?
bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate has a molecular weight of 734.06 g/mol, XLogP of 12.82, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-5,5-difluoronon-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate is sourced from PubChem (CID 167577891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).