16-(butanoylamino)hexadecanoic acid

C20H39NO3 — CID 118711043

IUPAC16-(butanoylamino)hexadecanoic acid
SMILESCCCC(=O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H39NO3/c1-2-16-19(22)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)
InChIKeyIUBFQBNWOWUJFC-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.45
Rot. Bonds18

About 16-(butanoylamino)hexadecanoic acid

16-(butanoylamino)hexadecanoic acid (PubChem CID 118711043) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 16-(butanoylamino)hexadecanoic acid.

Molecular Properties

Compound Name16-(butanoylamino)hexadecanoic acid
PubChem CID118711043
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name16-(butanoylamino)hexadecanoic acid
SMILESCCCC(=O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H39NO3/c1-2-16-19(22)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)
InChIKeyIUBFQBNWOWUJFC-UHFFFAOYSA-N
XLogP5.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
N-[6-(butanoylamino)hexyl]butanamide
CID 5133798
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
4-(tridecanoylamino)butanoic acid
CID 164851630
6-(butylamino)-6-oxohexanoic acid
CID 43529485
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
N-[3-(butanoylamino)propyl]butanamide;molecular hydrogen
CID 142492676
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600

Frequently Asked Questions

What is the IUPAC name of 16-(butanoylamino)hexadecanoic acid?
The IUPAC name of 16-(butanoylamino)hexadecanoic acid (CID 118711043) is 16-(butanoylamino)hexadecanoic acid.
What is the SMILES notation for 16-(butanoylamino)hexadecanoic acid?
The canonical SMILES for 16-(butanoylamino)hexadecanoic acid is CCCC(=O)NCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-(butanoylamino)hexadecanoic acid?
The InChIKey is IUBFQBNWOWUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-2-16-19(22)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 16-(butanoylamino)hexadecanoic acid?
16-(butanoylamino)hexadecanoic acid has a molecular weight of 341.54 g/mol, XLogP of 5.45, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(butanoylamino)hexadecanoic acid is sourced from PubChem (CID 118711043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).