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

C12H23NO — CID 144802227

IUPACethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC.CCCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H17NO.C2H6/c1-3-4-10(12)11-7-5-9(2)6-8-11;1-2/h5H,3-4,6-8H2,1-2H3;1-2H3
InChIKeyASWJABKFNHRRDQ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.99
Rot. Bonds2

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

ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 144802227) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Nameethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID144802227
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC.CCCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H17NO.C2H6/c1-3-4-10(12)11-7-5-9(2)6-8-11;1-2/h5H,3-4,6-8H2,1-2H3;1-2H3
InChIKeyASWJABKFNHRRDQ-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 144802227) is ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC.CCCC(=O)N1CC=C(C)CC1.
What is the InChIKey of ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is ASWJABKFNHRRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-3-4-10(12)11-7-5-9(2)6-8-11;1-2/h5H,3-4,6-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 144802227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).