2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H19NO4 — CID 135423548

IUPAC2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/Cc2ccc3c(c2)OCO3)=C(O)C1
InChIInChI=1S/C17H19NO4/c1-17(2)6-13(19)12(14(20)7-17)9-18-8-11-3-4-15-16(5-11)22-10-21-15/h3-5,9,19H,6-8,10H2,1-2H3/b18-9+
InChIKeyKCGTYWLCZYLKON-GIJQJNRQSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135423548) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135423548
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/Cc2ccc3c(c2)OCO3)=C(O)C1
InChIInChI=1S/C17H19NO4/c1-17(2)6-13(19)12(14(20)7-17)9-18-8-11-3-4-15-16(5-11)22-10-21-15/h3-5,9,19H,6-8,10H2,1-2H3/b18-9+
InChIKeyKCGTYWLCZYLKON-GIJQJNRQSA-N
XLogP3.19
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135423548) is 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/Cc2ccc3c(c2)OCO3)=C(O)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KCGTYWLCZYLKON-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2)6-13(19)12(14(20)7-17)9-18-8-11-3-4-15-16(5-11)22-10-21-15/h3-5,9,19H,6-8,10H2,1-2H3/b18-9+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 301.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135423548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).