2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid

C20H24N2O6 — CID 135540073

About 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid

2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid (PubChem CID 135540073) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid
• PubChem CID: 135540073
• Molecular Formula: C20H24N2O6
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.16
• IUPAC Name: 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid
• SMILES: CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CCC3)=N/CC(=O)O)=C(O)C1
• InChI: InChI=1S/C20H24N2O6/c1-20(2)8-14(24)18(15(25)9-20)11(21-10-17(26)27)6-7-12-19-13(23)4-3-5-16(19)28-22-12/h24H,3-10H2,1-2H3,(H,26,27)/b21-11+
• InChIKey: NIUXLECGHRLDJJ-SRZZPIQSSA-N
• XLogP: 2.85
• TPSA: 130.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid?

The IUPAC name of 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid (CID 135540073) is 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid.

What is the SMILES notation for 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid?

The canonical SMILES for 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid is CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CCC3)=N/CC(=O)O)=C(O)C1.

What is the InChIKey of 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid?

The InChIKey is NIUXLECGHRLDJJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-20(2)8-14(24)18(15(25)9-20)11(21-10-17(26)27)6-7-12-19-13(23)4-3-5-16(19)28-22-12/h24H,3-10H2,1-2H3,(H,26,27)/b21-11+.

What are the key properties of 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid?

2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid has a molecular weight of 388.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]acetic acid is sourced from PubChem (CID 135540073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).