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

C17H27NO — CID 134574390

IUPAC(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one
SMILESCC=C/C=C/C(=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/h6-9,13-14H,10-12H2,1-5H3/b7-6?,9-8+
InChIKeyRFQCNOLIOHWZID-ANYPYVPJSA-N
MW261.41 g/mol
LogP3.96
Rot. Bonds5

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

(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one (PubChem CID 134574390) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one
PubChem CID134574390
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one
SMILESCC=C/C=C/C(=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/h6-9,13-14H,10-12H2,1-5H3/b7-6?,9-8+
InChIKeyRFQCNOLIOHWZID-ANYPYVPJSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one (CID 134574390) is (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one is CC=C/C=C/C(=O)C1=CN(CC(C)C)CCC1(C)C.
What is the InChIKey of (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one?
The InChIKey is RFQCNOLIOHWZID-ANYPYVPJSA-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/h6-9,13-14H,10-12H2,1-5H3/b7-6?,9-8+.
What are the key properties of (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one?
(2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 134574390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).