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

C12H16ClNO — CID 6446395

IUPAC(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
SMILESCC(C)(C)C(=O)/C=C/c1ccncc1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10;/h4-9H,1-3H3;1H/b5-4+;
InChIKeyLIRPFNMYBZGASU-FXRZFVDSSA-N
MW225.72 g/mol
LogP3.13
Rot. Bonds2

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

(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride (PubChem CID 6446395) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
PubChem CID6446395
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
SMILESCC(C)(C)C(=O)/C=C/c1ccncc1.Cl
InChIInChI=1S/C12H15NO.ClH/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10;/h4-9H,1-3H3;1H/b5-4+;
InChIKeyLIRPFNMYBZGASU-FXRZFVDSSA-N
XLogP3.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.13
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

(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
CID 11429723
(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 170603413
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 144669972
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
4-ethoxy-4-methyl-1-pyridin-4-yloctadec-1-en-3-one
CID 70470341
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
(E)-3-pyridin-4-ylprop-2-enehydrazide
CID 5473676
(E)-N-ethyl-3-pyridin-4-ylprop-2-enamide
CID 131236538

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride (CID 6446395) is (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride is CC(C)(C)C(=O)/C=C/c1ccncc1.Cl.
What is the InChIKey of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride?
The InChIKey is LIRPFNMYBZGASU-FXRZFVDSSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10;/h4-9H,1-3H3;1H/b5-4+;.
What are the key properties of (E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride?
(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 3.13, 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;hydrochloride is sourced from PubChem (CID 6446395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).