2-(4-octanoylanilino)decanoate

C24H38NO3- — CID 140615243

IUPAC2-(4-octanoylanilino)decanoate
SMILESCCCCCCCCC(Nc1ccc(C(=O)CCCCCCC)cc1)C(=O)[O-]
InChIInChI=1S/C24H39NO3/c1-3-5-7-9-11-12-14-22(24(27)28)25-21-18-16-20(17-19-21)23(26)15-13-10-8-6-4-2/h16-19,22,25H,3-15H2,1-2H3,(H,27,28)/p-1
InChIKeyPRDBQXAEMCLGTH-UHFFFAOYSA-M
MW388.57 g/mol
LogP5.51
Rot. Bonds17

About 2-(4-octanoylanilino)decanoate

2-(4-octanoylanilino)decanoate (PubChem CID 140615243) has the molecular formula C24H38NO3- and a molecular weight of 388.57 g/mol. Its IUPAC name is 2-(4-octanoylanilino)decanoate.

Molecular Properties

Compound Name2-(4-octanoylanilino)decanoate
PubChem CID140615243
Molecular FormulaC24H38NO3-
Molecular Weight388.57 g/mol
Exact Mass388.29
IUPAC Name2-(4-octanoylanilino)decanoate
SMILESCCCCCCCCC(Nc1ccc(C(=O)CCCCCCC)cc1)C(=O)[O-]
InChIInChI=1S/C24H39NO3/c1-3-5-7-9-11-12-14-22(24(27)28)25-21-18-16-20(17-19-21)23(26)15-13-10-8-6-4-2/h16-19,22,25H,3-15H2,1-2H3,(H,27,28)/p-1
InChIKeyPRDBQXAEMCLGTH-UHFFFAOYSA-M
XLogP5.51
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
4-(1-carboxypentadecylamino)benzoic acid
CID 57200267
N-(4-nonanoylphenyl)acetamide
CID 65449309
2-(4-methylanilino)nonanoic acid
CID 63524441
N-(4-heptanoylphenyl)methanesulfonamide
CID 114752118
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-(1-aminoethyl)phenyl]octan-1-one
CID 67603381
2-(4-bromoanilino)octanoic acid
CID 55223557
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
methyl 4-nonanoylbenzoate
CID 70923237

Frequently Asked Questions

What is the IUPAC name of 2-(4-octanoylanilino)decanoate?
The IUPAC name of 2-(4-octanoylanilino)decanoate (CID 140615243) is 2-(4-octanoylanilino)decanoate.
What is the SMILES notation for 2-(4-octanoylanilino)decanoate?
The canonical SMILES for 2-(4-octanoylanilino)decanoate is CCCCCCCCC(Nc1ccc(C(=O)CCCCCCC)cc1)C(=O)[O-].
What is the InChIKey of 2-(4-octanoylanilino)decanoate?
The InChIKey is PRDBQXAEMCLGTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H39NO3/c1-3-5-7-9-11-12-14-22(24(27)28)25-21-18-16-20(17-19-21)23(26)15-13-10-8-6-4-2/h16-19,22,25H,3-15H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 2-(4-octanoylanilino)decanoate?
2-(4-octanoylanilino)decanoate has a molecular weight of 388.57 g/mol, XLogP of 5.51, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octanoylanilino)decanoate is sourced from PubChem (CID 140615243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).