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

C43H79NO6 — CID 58070013

IUPACbis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CCC(=O)OCCCN(C)C
InChIInChI=1S/C43H79NO6/c1-5-7-9-11-13-21-27-37-48-41(45)32-25-19-15-17-23-30-40(34-35-43(47)50-39-29-36-44(3)4)31-24-18-16-20-26-33-42(46)49-38-28-22-14-12-10-8-6-2/h21-22,27-28,40H,5-20,23-26,29-39H2,1-4H3/b27-21-,28-22-
InChIKeyFBPLSYMREKTCKW-ZDSKVHJSSA-N
MW706.11 g/mol
LogP11.48
Rot. Bonds37

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

bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate (PubChem CID 58070013) has the molecular formula C43H79NO6 and a molecular weight of 706.11 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
PubChem CID58070013
Molecular FormulaC43H79NO6
Molecular Weight706.11 g/mol
Exact Mass705.59
IUPAC Namebis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CCC(=O)OCCCN(C)C
InChIInChI=1S/C43H79NO6/c1-5-7-9-11-13-21-27-37-48-41(45)32-25-19-15-17-23-30-40(34-35-43(47)50-39-29-36-44(3)4)31-24-18-16-20-26-33-42(46)49-38-28-22-14-12-10-8-6-2/h21-22,27-28,40H,5-20,23-26,29-39H2,1-4H3/b27-21-,28-22-
InChIKeyFBPLSYMREKTCKW-ZDSKVHJSSA-N
XLogP11.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.11
LogP ≤ 511.48
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'}

Analyze bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate with MolForge

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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-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
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-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate (CID 58070013) is bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CCC(=O)OCCCN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate?
The InChIKey is FBPLSYMREKTCKW-ZDSKVHJSSA-N. The full InChI is InChI=1S/C43H79NO6/c1-5-7-9-11-13-21-27-37-48-41(45)32-25-19-15-17-23-30-40(34-35-43(47)50-39-29-36-44(3)4)31-24-18-16-20-26-33-42(46)49-38-28-22-14-12-10-8-6-2/h21-22,27-28,40H,5-20,23-26,29-39H2,1-4H3/b27-21-,28-22-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate has a molecular weight of 706.11 g/mol, XLogP of 11.48, 37 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-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate is sourced from PubChem (CID 58070013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).