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

C24H47NO3 — CID 91709435

IUPACundecyl 5-(octan-2-ylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NC(C)CCCCCC
InChIInChI=1S/C24H47NO3/c1-4-6-8-10-11-12-13-14-16-21-28-24(27)20-17-19-23(26)25-22(3)18-15-9-7-5-2/h22H,4-21H2,1-3H3,(H,25,26)
InChIKeyOZYRASWDOMVIOM-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.71
Rot. Bonds20

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

undecyl 5-(octan-2-ylamino)-5-oxopentanoate (PubChem CID 91709435) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is undecyl 5-(octan-2-ylamino)-5-oxopentanoate.

Molecular Properties

Compound Nameundecyl 5-(octan-2-ylamino)-5-oxopentanoate
PubChem CID91709435
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Nameundecyl 5-(octan-2-ylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NC(C)CCCCCC
InChIInChI=1S/C24H47NO3/c1-4-6-8-10-11-12-13-14-16-21-28-24(27)20-17-19-23(26)25-22(3)18-15-9-7-5-2/h22H,4-21H2,1-3H3,(H,25,26)
InChIKeyOZYRASWDOMVIOM-UHFFFAOYSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.71
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

nonyl 5-(octan-2-ylamino)-5-oxopentanoate
CID 91709301
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
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
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
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 undecyl 5-(octan-2-ylamino)-5-oxopentanoate?
The IUPAC name of undecyl 5-(octan-2-ylamino)-5-oxopentanoate (CID 91709435) is undecyl 5-(octan-2-ylamino)-5-oxopentanoate.
What is the SMILES notation for undecyl 5-(octan-2-ylamino)-5-oxopentanoate?
The canonical SMILES for undecyl 5-(octan-2-ylamino)-5-oxopentanoate is CCCCCCCCCCCOC(=O)CCCC(=O)NC(C)CCCCCC.
What is the InChIKey of undecyl 5-(octan-2-ylamino)-5-oxopentanoate?
The InChIKey is OZYRASWDOMVIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-6-8-10-11-12-13-14-16-21-28-24(27)20-17-19-23(26)25-22(3)18-15-9-7-5-2/h22H,4-21H2,1-3H3,(H,25,26).
What are the key properties of undecyl 5-(octan-2-ylamino)-5-oxopentanoate?
undecyl 5-(octan-2-ylamino)-5-oxopentanoate has a molecular weight of 397.64 g/mol, XLogP of 6.71, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 5-(octan-2-ylamino)-5-oxopentanoate is sourced from PubChem (CID 91709435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).