5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H21NO5 — CID 2814892

IUPAC5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1OC
InChIInChI=1S/C15H21NO5/c1-15(2,9-14(18)19)8-13(17)16-10-5-6-11(20-3)12(7-10)21-4/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOYKXOGMXNNMMLB-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.53
Rot. Bonds7

About 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2814892) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2814892
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1OC
InChIInChI=1S/C15H21NO5/c1-15(2,9-14(18)19)8-13(17)16-10-5-6-11(20-3)12(7-10)21-4/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOYKXOGMXNNMMLB-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2814892) is 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid is COc1ccc(NC(=O)CC(C)(C)CC(=O)O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is OYKXOGMXNNMMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,9-14(18)19)8-13(17)16-10-5-6-11(20-3)12(7-10)21-4/h5-7H,8-9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2814892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).