ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C13H27NO2 — CID 155686624

IUPACethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC.CC.COCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C9H15NO2.2C2H6/c1-8-3-5-10(6-4-8)9(11)7-12-2;2*1-2/h3H,4-7H2,1-2H3;2*1-2H3
InChIKeyVUEROYWWFSLIOB-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.86
Rot. Bonds2

About ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 155686624) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Nameethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID155686624
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCC.CC.COCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C9H15NO2.2C2H6/c1-8-3-5-10(6-4-8)9(11)7-12-2;2*1-2/h3H,4-7H2,1-2H3;2*1-2H3
InChIKeyVUEROYWWFSLIOB-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 155686624) is ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is CC.CC.COCC(=O)N1CC=C(C)CC1.
What is the InChIKey of ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is VUEROYWWFSLIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.2C2H6/c1-8-3-5-10(6-4-8)9(11)7-12-2;2*1-2/h3H,4-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 229.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 155686624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).