[4-(octylamino)-4-oxobutyl] octadecanoate

C30H59NO3 — CID 153438746

IUPAC[4-(octylamino)-4-oxobutyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC(=O)NCCCCCCCC
InChIInChI=1S/C30H59NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30(33)34-28-24-25-29(32)31-27-23-21-10-8-6-4-2/h3-28H2,1-2H3,(H,31,32)
InChIKeyBSCLBJJJWPEOBO-UHFFFAOYSA-N
MW481.81 g/mol
LogP9.05
Rot. Bonds27

About [4-(octylamino)-4-oxobutyl] octadecanoate

[4-(octylamino)-4-oxobutyl] octadecanoate (PubChem CID 153438746) has the molecular formula C30H59NO3 and a molecular weight of 481.81 g/mol. Its IUPAC name is [4-(octylamino)-4-oxobutyl] octadecanoate.

Molecular Properties

Compound Name[4-(octylamino)-4-oxobutyl] octadecanoate
PubChem CID153438746
Molecular FormulaC30H59NO3
Molecular Weight481.81 g/mol
Exact Mass481.45
IUPAC Name[4-(octylamino)-4-oxobutyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC(=O)NCCCCCCCC
InChIInChI=1S/C30H59NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30(33)34-28-24-25-29(32)31-27-23-21-10-8-6-4-2/h3-28H2,1-2H3,(H,31,32)
InChIKeyBSCLBJJJWPEOBO-UHFFFAOYSA-N
XLogP9.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(octylamino)-4-oxobutyl] octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
dodecyl 3-(octanoylamino)propanoate
CID 91714455
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
N-hexadecylhexanamide
CID 4953738
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981

Frequently Asked Questions

What is the IUPAC name of [4-(octylamino)-4-oxobutyl] octadecanoate?
The IUPAC name of [4-(octylamino)-4-oxobutyl] octadecanoate (CID 153438746) is [4-(octylamino)-4-oxobutyl] octadecanoate.
What is the SMILES notation for [4-(octylamino)-4-oxobutyl] octadecanoate?
The canonical SMILES for [4-(octylamino)-4-oxobutyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCC(=O)NCCCCCCCC.
What is the InChIKey of [4-(octylamino)-4-oxobutyl] octadecanoate?
The InChIKey is BSCLBJJJWPEOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-30(33)34-28-24-25-29(32)31-27-23-21-10-8-6-4-2/h3-28H2,1-2H3,(H,31,32).
What are the key properties of [4-(octylamino)-4-oxobutyl] octadecanoate?
[4-(octylamino)-4-oxobutyl] octadecanoate has a molecular weight of 481.81 g/mol, XLogP of 9.05, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(octylamino)-4-oxobutyl] octadecanoate is sourced from PubChem (CID 153438746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).