bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate

C42H77NO6 — CID 58070141

IUPACbis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)OCCCN(C)C
InChIInChI=1S/C42H77NO6/c1-5-7-9-11-13-21-27-35-47-40(44)32-25-19-15-17-23-30-39(38-42(46)49-37-29-34-43(3)4)31-24-18-16-20-26-33-41(45)48-36-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3/b27-21-,28-22-
InChIKeyQODWNJMAHPTVIH-ZDSKVHJSSA-N
MW692.08 g/mol
LogP11.09
Rot. Bonds36

About bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate

bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate (PubChem CID 58070141) has the molecular formula C42H77NO6 and a molecular weight of 692.08 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate
PubChem CID58070141
Molecular FormulaC42H77NO6
Molecular Weight692.08 g/mol
Exact Mass691.58
IUPAC Namebis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)OCCCN(C)C
InChIInChI=1S/C42H77NO6/c1-5-7-9-11-13-21-27-35-47-40(44)32-25-19-15-17-23-30-39(38-42(46)49-37-29-34-43(3)4)31-24-18-16-20-26-33-41(45)48-36-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3/b27-21-,28-22-
InChIKeyQODWNJMAHPTVIH-ZDSKVHJSSA-N
XLogP11.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.08
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate (CID 58070141) is bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)OCCCN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate?
The InChIKey is QODWNJMAHPTVIH-ZDSKVHJSSA-N. The full InChI is InChI=1S/C42H77NO6/c1-5-7-9-11-13-21-27-35-47-40(44)32-25-19-15-17-23-30-39(38-42(46)49-37-29-34-43(3)4)31-24-18-16-20-26-33-41(45)48-36-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3/b27-21-,28-22-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate has a molecular weight of 692.08 g/mol, XLogP of 11.09, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate is sourced from PubChem (CID 58070141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).