4-amino-4-methylpentan-2-one;benzoic acid

C13H19NO3 — CID 174476286

IUPAC4-amino-4-methylpentan-2-one;benzoic acid
SMILESCC(=O)CC(C)(C)N.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13NO/c8-7(9)6-4-2-1-3-5-6;1-5(8)4-6(2,3)7/h1-5H,(H,8,9);4,7H2,1-3H3
InChIKeyUBFMYXDXOJUEJR-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.09
Rot. Bonds3

About 4-amino-4-methylpentan-2-one;benzoic acid

4-amino-4-methylpentan-2-one;benzoic acid (PubChem CID 174476286) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-amino-4-methylpentan-2-one;benzoic acid.

Molecular Properties

Compound Name4-amino-4-methylpentan-2-one;benzoic acid
PubChem CID174476286
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-amino-4-methylpentan-2-one;benzoic acid
SMILESCC(=O)CC(C)(C)N.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H13NO/c8-7(9)6-4-2-1-3-5-6;1-5(8)4-6(2,3)7/h1-5H,(H,8,9);4,7H2,1-3H3
InChIKeyUBFMYXDXOJUEJR-UHFFFAOYSA-N
XLogP2.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylpentan-2-one;benzoic acid?
The IUPAC name of 4-amino-4-methylpentan-2-one;benzoic acid (CID 174476286) is 4-amino-4-methylpentan-2-one;benzoic acid.
What is the SMILES notation for 4-amino-4-methylpentan-2-one;benzoic acid?
The canonical SMILES for 4-amino-4-methylpentan-2-one;benzoic acid is CC(=O)CC(C)(C)N.O=C(O)c1ccccc1.
What is the InChIKey of 4-amino-4-methylpentan-2-one;benzoic acid?
The InChIKey is UBFMYXDXOJUEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H13NO/c8-7(9)6-4-2-1-3-5-6;1-5(8)4-6(2,3)7/h1-5H,(H,8,9);4,7H2,1-3H3.
What are the key properties of 4-amino-4-methylpentan-2-one;benzoic acid?
4-amino-4-methylpentan-2-one;benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylpentan-2-one;benzoic acid is sourced from PubChem (CID 174476286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).