[6-oxo-6-(propylamino)hexyl] octanoate

C17H33NO3 — CID 157347257

IUPAC[6-oxo-6-(propylamino)hexyl] octanoate
SMILESCCCCCCCC(=O)OCCCCCC(=O)NCCC
InChIInChI=1S/C17H33NO3/c1-3-5-6-7-10-13-17(20)21-15-11-8-9-12-16(19)18-14-4-2/h3-15H2,1-2H3,(H,18,19)
InChIKeyBHCRLXPGKUJQCA-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.98
Rot. Bonds14

About [6-oxo-6-(propylamino)hexyl] octanoate

[6-oxo-6-(propylamino)hexyl] octanoate (PubChem CID 157347257) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is [6-oxo-6-(propylamino)hexyl] octanoate.

Molecular Properties

Compound Name[6-oxo-6-(propylamino)hexyl] octanoate
PubChem CID157347257
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name[6-oxo-6-(propylamino)hexyl] octanoate
SMILESCCCCCCCC(=O)OCCCCCC(=O)NCCC
InChIInChI=1S/C17H33NO3/c1-3-5-6-7-10-13-17(20)21-15-11-8-9-12-16(19)18-14-4-2/h3-15H2,1-2H3,(H,18,19)
InChIKeyBHCRLXPGKUJQCA-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(octanoylamino)propanoate
CID 91714455
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-(propylamino)hexyl] octanoate?
The IUPAC name of [6-oxo-6-(propylamino)hexyl] octanoate (CID 157347257) is [6-oxo-6-(propylamino)hexyl] octanoate.
What is the SMILES notation for [6-oxo-6-(propylamino)hexyl] octanoate?
The canonical SMILES for [6-oxo-6-(propylamino)hexyl] octanoate is CCCCCCCC(=O)OCCCCCC(=O)NCCC.
What is the InChIKey of [6-oxo-6-(propylamino)hexyl] octanoate?
The InChIKey is BHCRLXPGKUJQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-3-5-6-7-10-13-17(20)21-15-11-8-9-12-16(19)18-14-4-2/h3-15H2,1-2H3,(H,18,19).
What are the key properties of [6-oxo-6-(propylamino)hexyl] octanoate?
[6-oxo-6-(propylamino)hexyl] octanoate has a molecular weight of 299.46 g/mol, XLogP of 3.98, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-(propylamino)hexyl] octanoate is sourced from PubChem (CID 157347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).