nonyl 5-(octan-2-ylamino)-5-oxopentanoate

C22H43NO3 — CID 91709301

IUPACnonyl 5-(octan-2-ylamino)-5-oxopentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)NC(C)CCCCCC
InChIInChI=1S/C22H43NO3/c1-4-6-8-10-11-12-14-19-26-22(25)18-15-17-21(24)23-20(3)16-13-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,24)
InChIKeyBFKYAHGGWFBKEI-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.93
Rot. Bonds18

About nonyl 5-(octan-2-ylamino)-5-oxopentanoate

nonyl 5-(octan-2-ylamino)-5-oxopentanoate (PubChem CID 91709301) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is nonyl 5-(octan-2-ylamino)-5-oxopentanoate.

Molecular Properties

Compound Namenonyl 5-(octan-2-ylamino)-5-oxopentanoate
PubChem CID91709301
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Namenonyl 5-(octan-2-ylamino)-5-oxopentanoate
SMILESCCCCCCCCCOC(=O)CCCC(=O)NC(C)CCCCCC
InChIInChI=1S/C22H43NO3/c1-4-6-8-10-11-12-14-19-26-22(25)18-15-17-21(24)23-20(3)16-13-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,24)
InChIKeyBFKYAHGGWFBKEI-UHFFFAOYSA-N
XLogP5.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.93
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

undecyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709435
heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
CID 91706354
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533

Frequently Asked Questions

What is the IUPAC name of nonyl 5-(octan-2-ylamino)-5-oxopentanoate?
The IUPAC name of nonyl 5-(octan-2-ylamino)-5-oxopentanoate (CID 91709301) is nonyl 5-(octan-2-ylamino)-5-oxopentanoate.
What is the SMILES notation for nonyl 5-(octan-2-ylamino)-5-oxopentanoate?
The canonical SMILES for nonyl 5-(octan-2-ylamino)-5-oxopentanoate is CCCCCCCCCOC(=O)CCCC(=O)NC(C)CCCCCC.
What is the InChIKey of nonyl 5-(octan-2-ylamino)-5-oxopentanoate?
The InChIKey is BFKYAHGGWFBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-6-8-10-11-12-14-19-26-22(25)18-15-17-21(24)23-20(3)16-13-9-7-5-2/h20H,4-19H2,1-3H3,(H,23,24).
What are the key properties of nonyl 5-(octan-2-ylamino)-5-oxopentanoate?
nonyl 5-(octan-2-ylamino)-5-oxopentanoate has a molecular weight of 369.59 g/mol, XLogP of 5.93, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-(octan-2-ylamino)-5-oxopentanoate is sourced from PubChem (CID 91709301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).