1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one

C20H29NO — CID 123456548

IUPAC1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)C=CC1=CCCC=C1
InChIInChI=1S/C20H29NO/c1-19(2,3)21-14-13-20(4,5)17(15-21)18(22)12-11-16-9-7-6-8-10-16/h7,9-12,15H,6,8,13-14H2,1-5H3
InChIKeyVSKDUPJBVYBGNR-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.80
Rot. Bonds3

About 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one (PubChem CID 123456548) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one
PubChem CID123456548
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one
SMILESCC1(C)CCN(C(C)(C)C)C=C1C(=O)C=CC1=CCCC=C1
InChIInChI=1S/C20H29NO/c1-19(2,3)21-14-13-20(4,5)17(15-21)18(22)12-11-16-9-7-6-8-10-16/h7,9-12,15H,6,8,13-14H2,1-5H3
InChIKeyVSKDUPJBVYBGNR-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.80
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 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one?
The IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one (CID 123456548) is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one.
What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one?
The canonical SMILES for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one is CC1(C)CCN(C(C)(C)C)C=C1C(=O)C=CC1=CCCC=C1.
What is the InChIKey of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one?
The InChIKey is VSKDUPJBVYBGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-19(2,3)21-14-13-20(4,5)17(15-21)18(22)12-11-16-9-7-6-8-10-16/h7,9-12,15H,6,8,13-14H2,1-5H3.
What are the key properties of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one?
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one has a molecular weight of 299.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-cyclohexa-1,5-dien-1-ylprop-2-en-1-one is sourced from PubChem (CID 123456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).