3,5-bis(decanoylamino)benzoic acid

C27H44N2O4 — CID 15232832

IUPAC3,5-bis(decanoylamino)benzoic acid
SMILESCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C27H44N2O4/c1-3-5-7-9-11-13-15-17-25(30)28-23-19-22(27(32)33)20-24(21-23)29-26(31)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyJCDMNMKMIMQKJJ-UHFFFAOYSA-N
MW460.66 g/mol
LogP7.54
Rot. Bonds19

About 3,5-bis(decanoylamino)benzoic acid

3,5-bis(decanoylamino)benzoic acid (PubChem CID 15232832) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 3,5-bis(decanoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(decanoylamino)benzoic acid
PubChem CID15232832
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name3,5-bis(decanoylamino)benzoic acid
SMILESCCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCC)cc(C(=O)O)c1
InChIInChI=1S/C27H44N2O4/c1-3-5-7-9-11-13-15-17-25(30)28-23-19-22(27(32)33)20-24(21-23)29-26(31)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyJCDMNMKMIMQKJJ-UHFFFAOYSA-N
XLogP7.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(decanoylamino)benzoic acid?
The IUPAC name of 3,5-bis(decanoylamino)benzoic acid (CID 15232832) is 3,5-bis(decanoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(decanoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(decanoylamino)benzoic acid is CCCCCCCCCC(=O)Nc1cc(NC(=O)CCCCCCCCC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(decanoylamino)benzoic acid?
The InChIKey is JCDMNMKMIMQKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-3-5-7-9-11-13-15-17-25(30)28-23-19-22(27(32)33)20-24(21-23)29-26(31)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3,5-bis(decanoylamino)benzoic acid?
3,5-bis(decanoylamino)benzoic acid has a molecular weight of 460.66 g/mol, XLogP of 7.54, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(decanoylamino)benzoic acid is sourced from PubChem (CID 15232832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).