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

C18H29NO — CID 134577544

IUPAC(3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one
SMILESC/C=C/C=C/CC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C18H29NO/c1-6-7-8-9-10-17(20)16-14-19(13-15(2)3)12-11-18(16,4)5/h6-9,14-15H,10-13H2,1-5H3/b7-6+,9-8+
InChIKeyCHPOEJKASSIMPD-BLHCBFLLSA-N
MW275.44 g/mol
LogP4.35
Rot. Bonds6

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

(3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one (PubChem CID 134577544) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one
PubChem CID134577544
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name(3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one
SMILESC/C=C/C=C/CC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C18H29NO/c1-6-7-8-9-10-17(20)16-14-19(13-15(2)3)12-11-18(16,4)5/h6-9,14-15H,10-13H2,1-5H3/b7-6+,9-8+
InChIKeyCHPOEJKASSIMPD-BLHCBFLLSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one?
The IUPAC name of (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one (CID 134577544) is (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one.
What is the SMILES notation for (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one?
The canonical SMILES for (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one is C/C=C/C=C/CC(=O)C1=CN(CC(C)C)CCC1(C)C.
What is the InChIKey of (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one?
The InChIKey is CHPOEJKASSIMPD-BLHCBFLLSA-N. The full InChI is InChI=1S/C18H29NO/c1-6-7-8-9-10-17(20)16-14-19(13-15(2)3)12-11-18(16,4)5/h6-9,14-15H,10-13H2,1-5H3/b7-6+,9-8+.
What are the key properties of (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one?
(3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one has a molecular weight of 275.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hepta-3,5-dien-1-one is sourced from PubChem (CID 134577544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).