[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate

C29H55NO3S — CID 155137405

IUPAC[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCCCC)C(=O)SC
InChIInChI=1S/C29H55NO3S/c1-4-6-8-10-12-13-17-21-25-30(29(32)34-3)26-22-18-15-16-20-24-28(31)33-27-23-19-14-11-9-7-5-2/h19,23H,4-18,20-22,24-27H2,1-3H3/b23-19-
InChIKeyRGIGYFGFELYIKK-NMWGTECJSA-N
MW497.83 g/mol
LogP9.32
Rot. Bonds24

About [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate

[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate (PubChem CID 155137405) has the molecular formula C29H55NO3S and a molecular weight of 497.83 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
PubChem CID155137405
Molecular FormulaC29H55NO3S
Molecular Weight497.83 g/mol
Exact Mass497.39
IUPAC Name[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCCCC)C(=O)SC
InChIInChI=1S/C29H55NO3S/c1-4-6-8-10-12-13-17-21-25-30(29(32)34-3)26-22-18-15-16-20-24-28(31)33-27-23-19-14-11-9-7-5-2/h19,23H,4-18,20-22,24-27H2,1-3H3/b23-19-
InChIKeyRGIGYFGFELYIKK-NMWGTECJSA-N
XLogP9.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.83
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate with MolForge

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Related Compounds

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-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
nonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 171423294
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
[(Z)-non-2-enyl] octanoate;octanoic acid
CID 175155639
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(E)-dec-2-enyl] butanoate
CID 91749795

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate (CID 155137405) is [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCCCC)C(=O)SC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate?
The InChIKey is RGIGYFGFELYIKK-NMWGTECJSA-N. The full InChI is InChI=1S/C29H55NO3S/c1-4-6-8-10-12-13-17-21-25-30(29(32)34-3)26-22-18-15-16-20-24-28(31)33-27-23-19-14-11-9-7-5-2/h19,23H,4-18,20-22,24-27H2,1-3H3/b23-19-.
What are the key properties of [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate?
[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate has a molecular weight of 497.83 g/mol, XLogP of 9.32, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate is sourced from PubChem (CID 155137405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).