6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid

C19H29NO3 — CID 94966889

IUPAC6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
SMILESCc1cc(C)c(CCCC(=O)NCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C19H29NO3/c1-14-12-15(2)17(16(3)13-14)8-7-9-18(21)20-11-6-4-5-10-19(22)23/h12-13H,4-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHHLTZUKHRHYSLY-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.70
Rot. Bonds10

About 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid

6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid (PubChem CID 94966889) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
PubChem CID94966889
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
SMILESCc1cc(C)c(CCCC(=O)NCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C19H29NO3/c1-14-12-15(2)17(16(3)13-14)8-7-9-18(21)20-11-6-4-5-10-19(22)23/h12-13H,4-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHHLTZUKHRHYSLY-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.70
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-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
7-[(2,4,6-trimethylbenzoyl)amino]heptanoic acid
CID 24695626
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
3-sulfanyl-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115168005

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid?
The IUPAC name of 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid (CID 94966889) is 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid?
The canonical SMILES for 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid is Cc1cc(C)c(CCCC(=O)NCCCCCC(=O)O)c(C)c1.
What is the InChIKey of 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid?
The InChIKey is HHLTZUKHRHYSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14-12-15(2)17(16(3)13-14)8-7-9-18(21)20-11-6-4-5-10-19(22)23/h12-13H,4-11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid?
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid has a molecular weight of 319.45 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 94966889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).