2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H25NO2 — CID 135435549

IUPAC2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCC2=CCCCC2)=C(O)C1
InChIInChI=1S/C17H25NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h6,12,19H,3-5,7-11H2,1-2H3/b18-12+
InChIKeyCHHOQAGNEUTNPW-LDADJPATSA-N
MW275.39 g/mol
LogP4.15
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135435549) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135435549
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCC2=CCCCC2)=C(O)C1
InChIInChI=1S/C17H25NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h6,12,19H,3-5,7-11H2,1-2H3/b18-12+
InChIKeyCHHOQAGNEUTNPW-LDADJPATSA-N
XLogP4.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135435549) is 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCC2=CCCCC2)=C(O)C1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CHHOQAGNEUTNPW-LDADJPATSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2)10-15(19)14(16(20)11-17)12-18-9-8-13-6-4-3-5-7-13/h6,12,19H,3-5,7-11H2,1-2H3/b18-12+.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 275.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyliminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135435549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).