3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one

C14H17NO2 — CID 24747165

IUPAC3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cccc(C2=CC(=O)CC(C)(C)C2)n1
InChIInChI=1S/C14H17NO2/c1-14(2)8-10(7-11(16)9-14)12-5-4-6-13(15-12)17-3/h4-7H,8-9H2,1-3H3
InChIKeyVMRPKGFGHJEBEO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.86
Rot. Bonds2

About 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one

3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 24747165) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID24747165
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cccc(C2=CC(=O)CC(C)(C)C2)n1
InChIInChI=1S/C14H17NO2/c1-14(2)8-10(7-11(16)9-14)12-5-4-6-13(15-12)17-3/h4-7H,8-9H2,1-3H3
InChIKeyVMRPKGFGHJEBEO-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one (CID 24747165) is 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one is COc1cccc(C2=CC(=O)CC(C)(C)C2)n1.
What is the InChIKey of 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VMRPKGFGHJEBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2)8-10(7-11(16)9-14)12-5-4-6-13(15-12)17-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2-pyridinyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 24747165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).