3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C22H30N2O5 — CID 135540172

About 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135540172) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
• PubChem CID: 135540172
• Molecular Formula: C22H30N2O5
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.22
• IUPAC Name: 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
• SMILES: CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CC(C)(C)C3)=N/CCO)=C(O)C1
• InChI: InChI=1S/C22H30N2O5/c1-21(2)9-15(26)19(16(27)10-21)13(23-7-8-25)5-6-14-20-17(28)11-22(3,4)12-18(20)29-24-14/h25-26H,5-12H2,1-4H3/b23-13+
• InChIKey: JRCWUWYASNMLDB-YDZHTSKRSA-N
• XLogP: 3.40
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	3.40
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 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135540172) is 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CC(C)(C)C3)=N/CCO)=C(O)C1.

What is the InChIKey of 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The InChIKey is JRCWUWYASNMLDB-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-21(2)9-15(26)19(16(27)10-21)13(23-7-8-25)5-6-14-20-17(28)11-22(3,4)12-18(20)29-24-14/h25-26H,5-12H2,1-4H3/b23-13+.

What are the key properties of 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 402.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).