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

C16H17NO4 — CID 135449259

IUPAC2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc3c(c2)OCO3)=C(O)C1
InChIInChI=1S/C16H17NO4/c1-16(2)6-12(18)11(13(19)7-16)8-17-10-3-4-14-15(5-10)21-9-20-14/h3-5,8,18H,6-7,9H2,1-2H3/b17-8+
InChIKeyXUUKAQMMBQGWIN-CAOOACKPSA-N
MW287.32 g/mol
LogP3.32
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135449259) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135449259
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc3c(c2)OCO3)=C(O)C1
InChIInChI=1S/C16H17NO4/c1-16(2)6-12(18)11(13(19)7-16)8-17-10-3-4-14-15(5-10)21-9-20-14/h3-5,8,18H,6-7,9H2,1-2H3/b17-8+
InChIKeyXUUKAQMMBQGWIN-CAOOACKPSA-N
XLogP3.32
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.32
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-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135449259) is 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc3c(c2)OCO3)=C(O)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XUUKAQMMBQGWIN-CAOOACKPSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2)6-12(18)11(13(19)7-16)8-17-10-3-4-14-15(5-10)21-9-20-14/h3-5,8,18H,6-7,9H2,1-2H3/b17-8+.
What are the key properties of 2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.32 g/mol, XLogP of 3.32, 2 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-yliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135449259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).