11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid

C23H35NO4 — CID 108796694

IUPAC11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
SMILESCc1ccc(C(=O)CCC(=O)NCCCCCCCCCCC(=O)O)cc1C
InChIInChI=1S/C23H35NO4/c1-18-12-13-20(17-19(18)2)21(25)14-15-22(26)24-16-10-8-6-4-3-5-7-9-11-23(27)28/h12-13,17H,3-11,14-16H2,1-2H3,(H,24,26)(H,27,28)
InChIKeySNTGELLFSIHHHP-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.98
Rot. Bonds15

About 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid

11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid (PubChem CID 108796694) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
PubChem CID108796694
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
SMILESCc1ccc(C(=O)CCC(=O)NCCCCCCCCCCC(=O)O)cc1C
InChIInChI=1S/C23H35NO4/c1-18-12-13-20(17-19(18)2)21(25)14-15-22(26)24-16-10-8-6-4-3-5-7-9-11-23(27)28/h12-13,17H,3-11,14-16H2,1-2H3,(H,24,26)(H,27,28)
InChIKeySNTGELLFSIHHHP-UHFFFAOYSA-N
XLogP4.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
4-(3,4-dimethylphenyl)-4-oxo-N-(3-propan-2-yloxypropyl)butanamide
CID 108796702
4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352843
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
CID 94966889
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562

Frequently Asked Questions

What is the IUPAC name of 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid?
The IUPAC name of 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid (CID 108796694) is 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid?
The canonical SMILES for 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid is Cc1ccc(C(=O)CCC(=O)NCCCCCCCCCCC(=O)O)cc1C.
What is the InChIKey of 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid?
The InChIKey is SNTGELLFSIHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-18-12-13-20(17-19(18)2)21(25)14-15-22(26)24-16-10-8-6-4-3-5-7-9-11-23(27)28/h12-13,17H,3-11,14-16H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid?
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid has a molecular weight of 389.54 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid is sourced from PubChem (CID 108796694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).