[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

C39H72N2O6 — CID 118084754

IUPAC[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)OCCN(C)C
InChIInChI=1S/C39H72N2O6/c1-5-7-9-11-13-21-27-34-45-37(42)29-23-17-15-19-25-31-41(39(44)47-36-33-40(3)4)32-26-20-16-18-24-30-38(43)46-35-28-22-14-12-10-8-6-2/h21-22,27-28H,5-20,23-26,29-36H2,1-4H3/b27-21-,28-22-
InChIKeyUBJYPJOAPDAHHI-ZDSKVHJSSA-N
MW665.01 g/mol
LogP9.81
Rot. Bonds33

About [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 118084754) has the molecular formula C39H72N2O6 and a molecular weight of 665.01 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
PubChem CID118084754
Molecular FormulaC39H72N2O6
Molecular Weight665.01 g/mol
Exact Mass664.54
IUPAC Name[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)OCCN(C)C
InChIInChI=1S/C39H72N2O6/c1-5-7-9-11-13-21-27-34-45-37(42)29-23-17-15-19-25-31-41(39(44)47-36-33-40(3)4)32-26-20-16-18-24-30-38(43)46-35-28-22-14-12-10-8-6-2/h21-22,27-28H,5-20,23-26,29-36H2,1-4H3/b27-21-,28-22-
InChIKeyUBJYPJOAPDAHHI-ZDSKVHJSSA-N
XLogP9.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 59.81
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 [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate with MolForge

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
CID 153372699
3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
CID 123568767
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
CID 155137405
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 118084754) is [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)C(=O)OCCN(C)C.
What is the InChIKey of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The InChIKey is UBJYPJOAPDAHHI-ZDSKVHJSSA-N. The full InChI is InChI=1S/C39H72N2O6/c1-5-7-9-11-13-21-27-34-45-37(42)29-23-17-15-19-25-31-41(39(44)47-36-33-40(3)4)32-26-20-16-18-24-30-38(43)46-35-28-22-14-12-10-8-6-2/h21-22,27-28H,5-20,23-26,29-36H2,1-4H3/b27-21-,28-22-.
What are the key properties of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 665.01 g/mol, XLogP of 9.81, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 118084754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).