[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate

C39H74N2O4 — CID 155383377

IUPAC[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCCN(CCCN)CCCCCCCCC(=O)OC/C=C/CCCCCC
InChIInChI=1S/C39H74N2O4/c1-3-5-7-9-15-21-27-36-44-38(42)30-23-17-11-13-19-25-33-41(35-29-32-40)34-26-20-14-12-18-24-31-39(43)45-37-28-22-16-10-8-6-4-2/h21-22,27-28H,3-20,23-26,29-37,40H2,1-2H3/b27-21+,28-22+
InChIKeyWRNMHLWMYXNCLK-GPAWKIAZSA-N
MW635.03 g/mol
LogP10.24
Rot. Bonds35

About [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate

[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate (PubChem CID 155383377) has the molecular formula C39H74N2O4 and a molecular weight of 635.03 g/mol. Its IUPAC name is [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate.

Molecular Properties

Compound Name[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
PubChem CID155383377
Molecular FormulaC39H74N2O4
Molecular Weight635.03 g/mol
Exact Mass634.56
IUPAC Name[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCCN(CCCN)CCCCCCCCC(=O)OC/C=C/CCCCCC
InChIInChI=1S/C39H74N2O4/c1-3-5-7-9-15-21-27-36-44-38(42)30-23-17-11-13-19-25-33-41(35-29-32-40)34-26-20-14-12-18-24-31-39(43)45-37-28-22-16-10-8-6-4-2/h21-22,27-28H,3-20,23-26,29-37,40H2,1-2H3/b27-21+,28-22+
InChIKeyWRNMHLWMYXNCLK-GPAWKIAZSA-N
XLogP10.24
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 510.24
H-Bond Donors ≤ 51
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 [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate with MolForge

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Related Compounds

[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784
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
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
CID 155137405
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
[(E)-dec-2-enyl] butanoate
CID 91749795

Frequently Asked Questions

What is the IUPAC name of [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate?
The IUPAC name of [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate (CID 155383377) is [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate.
What is the SMILES notation for [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate?
The canonical SMILES for [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate is CCCCCC/C=C/COC(=O)CCCCCCCCN(CCCN)CCCCCCCCC(=O)OC/C=C/CCCCCC.
What is the InChIKey of [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate?
The InChIKey is WRNMHLWMYXNCLK-GPAWKIAZSA-N. The full InChI is InChI=1S/C39H74N2O4/c1-3-5-7-9-15-21-27-36-44-38(42)30-23-17-11-13-19-25-33-41(35-29-32-40)34-26-20-14-12-18-24-31-39(43)45-37-28-22-16-10-8-6-4-2/h21-22,27-28H,3-20,23-26,29-37,40H2,1-2H3/b27-21+,28-22+.
What are the key properties of [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate?
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate has a molecular weight of 635.03 g/mol, XLogP of 10.24, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate is sourced from PubChem (CID 155383377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).