5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid

C16H23NO3 — CID 2732559

IUPAC5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-5-12-8-6-7-11(2)15(12)17-13(18)9-16(3,4)10-14(19)20/h6-8H,5,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyUNLJLBSFIYVTID-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.39
Rot. Bonds6

About 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2732559) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2732559
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-5-12-8-6-7-11(2)15(12)17-13(18)9-16(3,4)10-14(19)20/h6-8H,5,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyUNLJLBSFIYVTID-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2732559) is 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid is CCc1cccc(C)c1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UNLJLBSFIYVTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-12-8-6-7-11(2)15(12)17-13(18)9-16(3,4)10-14(19)20/h6-8H,5,9-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-6-methylanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2732559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).