bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate

C42H76N2O6 — CID 166831602

IUPACbis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN1CCNC1
InChIInChI=1S/C42H76N2O6/c1-3-5-7-9-11-19-25-36-48-40(45)30-23-17-13-15-21-28-39(50-42(47)32-27-34-44-35-33-43-38-44)29-22-16-14-18-24-31-41(46)49-37-26-20-12-10-8-6-4-2/h19-20,25-26,39,43H,3-18,21-24,27-38H2,1-2H3/b25-19-,26-20-
InChIKeyCREWCNNPXDUTGP-DQIQZUARSA-N
MW705.08 g/mol
LogP10.14
Rot. Bonds35

About bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate

bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate (PubChem CID 166831602) has the molecular formula C42H76N2O6 and a molecular weight of 705.08 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate
PubChem CID166831602
Molecular FormulaC42H76N2O6
Molecular Weight705.08 g/mol
Exact Mass704.57
IUPAC Namebis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN1CCNC1
InChIInChI=1S/C42H76N2O6/c1-3-5-7-9-11-19-25-36-48-40(45)30-23-17-13-15-21-28-39(50-42(47)32-27-34-44-35-33-43-38-44)29-22-16-14-18-24-31-41(46)49-37-26-20-12-10-8-6-4-2/h19-20,25-26,39,43H,3-18,21-24,27-38H2,1-2H3/b25-19-,26-20-
InChIKeyCREWCNNPXDUTGP-DQIQZUARSA-N
XLogP10.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.08
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate with MolForge

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Related Compounds

1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate
CID 123953777
bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate
CID 156544711
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate (CID 166831602) is bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN1CCNC1.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate?
The InChIKey is CREWCNNPXDUTGP-DQIQZUARSA-N. The full InChI is InChI=1S/C42H76N2O6/c1-3-5-7-9-11-19-25-36-48-40(45)30-23-17-13-15-21-28-39(50-42(47)32-27-34-44-35-33-43-38-44)29-22-16-14-18-24-31-41(46)49-37-26-20-12-10-8-6-4-2/h19-20,25-26,39,43H,3-18,21-24,27-38H2,1-2H3/b25-19-,26-20-.
What are the key properties of bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate?
bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate has a molecular weight of 705.08 g/mol, XLogP of 10.14, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate is sourced from PubChem (CID 166831602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).