(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one

C17H27NO — CID 122484613

IUPAC(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one
SMILESC=C/C=C/CC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C17H27NO/c1-6-7-8-9-16(19)15-13-18(12-14(2)3)11-10-17(15,4)5/h6-8,13-14H,1,9-12H2,2-5H3/b8-7+
InChIKeyMHFUWWVWLOTZKN-BQYQJAHWSA-N
MW261.41 g/mol
LogP3.96
Rot. Bonds6

About (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one

(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one (PubChem CID 122484613) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one.

Molecular Properties

Compound Name(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one
PubChem CID122484613
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one
SMILESC=C/C=C/CC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C17H27NO/c1-6-7-8-9-16(19)15-13-18(12-14(2)3)11-10-17(15,4)5/h6-8,13-14H,1,9-12H2,2-5H3/b8-7+
InChIKeyMHFUWWVWLOTZKN-BQYQJAHWSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylpropyl)-3-propionyl-4,4-dimethyl-1,4,5,6-tetrahydropyridine
CID 19043489
2,6-Ditert-butyl-4-[(dipropylamino)methylidene]cyclohex-2-en-1-one
CID 53647551
6-Tert-butyl-4-[(dipentylamino)methylidene]-2-methylcyclohex-2-en-1-one
CID 53898265
1-[1-(2-Ethylhexyl)-4,4-dimethyl-2,3-dihydropyridin-5-yl]propan-1-one
CID 53900621
6-Tert-butyl-4-(dimethylaminomethylidene)-2-methylcyclohex-2-en-1-one
CID 54475737
4-[(Dibutylamino)methylidene]-2,6-dimethylcyclohex-2-en-1-one
CID 54535785
2,5-Dimethyl-3-[2-methyl-4-[methyl(propyl)amino]butan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 71285671
1-[4,4-Dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-methylbut-2-en-1-one
CID 117819174
1-[4,4-Dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]but-3-en-1-one
CID 117819254
1-[4,4-Dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]-3-methylbut-3-en-1-one
CID 117819280
(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]penta-2,4-dien-1-one
CID 117819316
1-[4,4-Dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]but-3-en-2-one
CID 117823498

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one?
The IUPAC name of (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one (CID 122484613) is (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one.
What is the SMILES notation for (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one?
The canonical SMILES for (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one is C=C/C=C/CC(=O)C1=CN(CC(C)C)CCC1(C)C.
What is the InChIKey of (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one?
The InChIKey is MHFUWWVWLOTZKN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-7-8-9-16(19)15-13-18(12-14(2)3)11-10-17(15,4)5/h6-8,13-14H,1,9-12H2,2-5H3/b8-7+.
What are the key properties of (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one?
(3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-3,5-dien-1-one is sourced from PubChem (CID 122484613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).