bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

C41H75NO6 — CID 54767811

IUPACbis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H75NO6/c1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3/b27-21-,28-22-
InChIKeyDGNMJYUPWDTKJB-ZDSKVHJSSA-N
MW678.05 g/mol
LogP10.84
Rot. Bonds35

About bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (PubChem CID 54767811) has the molecular formula C41H75NO6 and a molecular weight of 678.05 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
PubChem CID54767811
Molecular FormulaC41H75NO6
Molecular Weight678.05 g/mol
Exact Mass677.56
IUPAC Namebis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H75NO6/c1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3/b27-21-,28-22-
InChIKeyDGNMJYUPWDTKJB-ZDSKVHJSSA-N
XLogP10.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.05
LogP ≤ 510.84
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-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (CID 54767811) is bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The InChIKey is DGNMJYUPWDTKJB-ZDSKVHJSSA-N. The full InChI is InChI=1S/C41H75NO6/c1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3/b27-21-,28-22-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate has a molecular weight of 678.05 g/mol, XLogP of 10.84, 35 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-[4-(dimethylamino)butanoyloxy]heptadecanedioate is sourced from PubChem (CID 54767811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).