dodecyl 3-(octanoylamino)propanoate

C23H45NO3 — CID 91714455

IUPACdodecyl 3-(octanoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)CCCCCCC
InChIInChI=1S/C23H45NO3/c1-3-5-7-9-10-11-12-13-15-17-21-27-23(26)19-20-24-22(25)18-16-14-8-6-4-2/h3-21H2,1-2H3,(H,24,25)
InChIKeyVMTBPLPXIAWETA-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.32
Rot. Bonds20

About dodecyl 3-(octanoylamino)propanoate

dodecyl 3-(octanoylamino)propanoate (PubChem CID 91714455) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is dodecyl 3-(octanoylamino)propanoate.

Molecular Properties

Compound Namedodecyl 3-(octanoylamino)propanoate
PubChem CID91714455
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Namedodecyl 3-(octanoylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNC(=O)CCCCCCC
InChIInChI=1S/C23H45NO3/c1-3-5-7-9-10-11-12-13-15-17-21-27-23(26)19-20-24-22(25)18-16-14-8-6-4-2/h3-21H2,1-2H3,(H,24,25)
InChIKeyVMTBPLPXIAWETA-UHFFFAOYSA-N
XLogP6.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.32
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

[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584
hexadecyl 3-(prop-2-enoylamino)propanoate
CID 91712853
dodecyl 3-(prop-2-enoylamino)propanoate
CID 91739006
2-(dodecanoylamino)ethyl 2-aminoacetate
CID 166463267
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(octanoylamino)propanoate?
The IUPAC name of dodecyl 3-(octanoylamino)propanoate (CID 91714455) is dodecyl 3-(octanoylamino)propanoate.
What is the SMILES notation for dodecyl 3-(octanoylamino)propanoate?
The canonical SMILES for dodecyl 3-(octanoylamino)propanoate is CCCCCCCCCCCCOC(=O)CCNC(=O)CCCCCCC.
What is the InChIKey of dodecyl 3-(octanoylamino)propanoate?
The InChIKey is VMTBPLPXIAWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-3-5-7-9-10-11-12-13-15-17-21-27-23(26)19-20-24-22(25)18-16-14-8-6-4-2/h3-21H2,1-2H3,(H,24,25).
What are the key properties of dodecyl 3-(octanoylamino)propanoate?
dodecyl 3-(octanoylamino)propanoate has a molecular weight of 383.62 g/mol, XLogP of 6.32, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(octanoylamino)propanoate is sourced from PubChem (CID 91714455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).