4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid

C16H19NO3 — CID 845897

IUPAC4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid
SMILESCC1(C)CC(=O)C=C(NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H19NO3/c1-16(2)8-13(7-14(18)9-16)17-10-11-3-5-12(6-4-11)15(19)20/h3-7,17H,8-10H2,1-2H3,(H,19,20)
InChIKeyHLPHVUQJWWDIJD-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.75
Rot. Bonds4

About 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid

4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid (PubChem CID 845897) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid
PubChem CID845897
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid
SMILESCC1(C)CC(=O)C=C(NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H19NO3/c1-16(2)8-13(7-14(18)9-16)17-10-11-3-5-12(6-4-11)15(19)20/h3-7,17H,8-10H2,1-2H3,(H,19,20)
InChIKeyHLPHVUQJWWDIJD-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid (CID 845897) is 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid is CC1(C)CC(=O)C=C(NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid?
The InChIKey is HLPHVUQJWWDIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2)8-13(7-14(18)9-16)17-10-11-3-5-12(6-4-11)15(19)20/h3-7,17H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid?
4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 845897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).