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

C14H17NO3 — CID 135461654

IUPAC2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/Cc2ccco2)=C(O)C1
InChIInChI=1S/C14H17NO3/c1-14(2)6-12(16)11(13(17)7-14)9-15-8-10-4-3-5-18-10/h3-5,9,16H,6-8H2,1-2H3/b15-9+
InChIKeyCWTDIHSGDQLKKW-OQLLNIDSSA-N
MW247.29 g/mol
LogP3.05
Rot. Bonds3

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

2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135461654) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135461654
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/Cc2ccco2)=C(O)C1
InChIInChI=1S/C14H17NO3/c1-14(2)6-12(16)11(13(17)7-14)9-15-8-10-4-3-5-18-10/h3-5,9,16H,6-8H2,1-2H3/b15-9+
InChIKeyCWTDIHSGDQLKKW-OQLLNIDSSA-N
XLogP3.05
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135461654) is 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/Cc2ccco2)=C(O)C1.
What is the InChIKey of 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CWTDIHSGDQLKKW-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14(2)6-12(16)11(13(17)7-14)9-15-8-10-4-3-5-18-10/h3-5,9,16H,6-8H2,1-2H3/b15-9+.
What are the key properties of 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135461654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).