(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one

C12H15NO — CID 6290203

IUPAC(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1ccncc1
InChIInChI=1S/C12H15NO/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10/h4-9H,1-3H3/b5-4+
InChIKeyDBVYOBSHXGTDLT-SNAWJCMRSA-N
MW189.26 g/mol
LogP2.71
Rot. Bonds2

About (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one

(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one (PubChem CID 6290203) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one
PubChem CID6290203
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1ccncc1
InChIInChI=1S/C12H15NO/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10/h4-9H,1-3H3/b5-4+
InChIKeyDBVYOBSHXGTDLT-SNAWJCMRSA-N
XLogP2.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one (CID 6290203) is (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/c1ccncc1.
What is the InChIKey of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one?
The InChIKey is DBVYOBSHXGTDLT-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10/h4-9H,1-3H3/b5-4+.
What are the key properties of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one?
(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one has a molecular weight of 189.26 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one is sourced from PubChem (CID 6290203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).