bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate

C42H77NO5 — CID 118654376

IUPACbis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)CCCN(C)C
InChIInChI=1S/C42H77NO5/c1-5-7-9-11-13-21-27-36-47-41(45)33-25-19-15-17-23-30-39(38-40(44)32-29-35-43(3)4)31-24-18-16-20-26-34-42(46)48-37-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3/b27-21-,28-22-
InChIKeyLOZPKJQAZBIHKK-ZDSKVHJSSA-N
MW676.08 g/mol
LogP11.50
Rot. Bonds36

About bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate

bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate (PubChem CID 118654376) has the molecular formula C42H77NO5 and a molecular weight of 676.08 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
PubChem CID118654376
Molecular FormulaC42H77NO5
Molecular Weight676.08 g/mol
Exact Mass675.58
IUPAC Namebis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)CCCN(C)C
InChIInChI=1S/C42H77NO5/c1-5-7-9-11-13-21-27-36-47-41(45)33-25-19-15-17-23-30-39(38-40(44)32-29-35-43(3)4)31-24-18-16-20-26-34-42(46)48-37-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3/b27-21-,28-22-
InChIKeyLOZPKJQAZBIHKK-ZDSKVHJSSA-N
XLogP11.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.08
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
CID 123887868
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate (CID 118654376) is bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)CCCN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate?
The InChIKey is LOZPKJQAZBIHKK-ZDSKVHJSSA-N. The full InChI is InChI=1S/C42H77NO5/c1-5-7-9-11-13-21-27-36-47-41(45)33-25-19-15-17-23-30-39(38-40(44)32-29-35-43(3)4)31-24-18-16-20-26-34-42(46)48-37-28-22-14-12-10-8-6-2/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-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate has a molecular weight of 676.08 g/mol, XLogP of 11.50, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate is sourced from PubChem (CID 118654376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).