5-methyl-1-pyridin-4-ylhex-4-en-3-one

C12H15NO — CID 105112745

IUPAC5-methyl-1-pyridin-4-ylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCc1ccncc1
InChIInChI=1S/C12H15NO/c1-10(2)9-12(14)4-3-11-5-7-13-8-6-11/h5-9H,3-4H2,1-2H3
InChIKeyUUEOIDZXSORAER-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.55
Rot. Bonds4

About 5-methyl-1-pyridin-4-ylhex-4-en-3-one

5-methyl-1-pyridin-4-ylhex-4-en-3-one (PubChem CID 105112745) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-methyl-1-pyridin-4-ylhex-4-en-3-one.

Molecular Properties

Compound Name5-methyl-1-pyridin-4-ylhex-4-en-3-one
PubChem CID105112745
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name5-methyl-1-pyridin-4-ylhex-4-en-3-one
SMILESCC(C)=CC(=O)CCc1ccncc1
InChIInChI=1S/C12H15NO/c1-10(2)9-12(14)4-3-11-5-7-13-8-6-11/h5-9H,3-4H2,1-2H3
InChIKeyUUEOIDZXSORAER-UHFFFAOYSA-N
XLogP2.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-5-pyridin-4-ylpent-2-en-3-amine
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N-(4-pyridin-4-ylbutan-2-ylidene)hydroxylamine
CID 76539650
N,N-diethyl-3-pyridin-4-ylpropanamide
CID 78878654
5-pyridin-4-ylpent-1-yn-3-one
CID 105108150
4-(2-pyridin-4-ylethylamino)butan-2-one
CID 115235981
N-(4-methyl-1H-pyrazol-5-yl)-3-pyridin-4-ylpropanamide
CID 112691455
1-(2-methylprop-1-enyl)-3-(pyridin-4-ylmethyl)urea
CID 108909886
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
N-prop-2-enyl-3-pyridin-4-ylpropanamide
CID 110468372

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pyridin-4-ylhex-4-en-3-one?
The IUPAC name of 5-methyl-1-pyridin-4-ylhex-4-en-3-one (CID 105112745) is 5-methyl-1-pyridin-4-ylhex-4-en-3-one.
What is the SMILES notation for 5-methyl-1-pyridin-4-ylhex-4-en-3-one?
The canonical SMILES for 5-methyl-1-pyridin-4-ylhex-4-en-3-one is CC(C)=CC(=O)CCc1ccncc1.
What is the InChIKey of 5-methyl-1-pyridin-4-ylhex-4-en-3-one?
The InChIKey is UUEOIDZXSORAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(2)9-12(14)4-3-11-5-7-13-8-6-11/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-methyl-1-pyridin-4-ylhex-4-en-3-one?
5-methyl-1-pyridin-4-ylhex-4-en-3-one has a molecular weight of 189.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pyridin-4-ylhex-4-en-3-one is sourced from PubChem (CID 105112745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).