(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione

C16H21NO2 — CID 58441700

IUPAC(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione
SMILESC/C(=C\c1ccccn1)C(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C16H21NO2/c1-12(11-13-7-5-6-10-17-13)14(18)8-9-15(19)16(2,3)4/h5-7,10-11H,8-9H2,1-4H3/b12-11+
InChIKeyDVMZGSUIOJWJBX-VAWYXSNFSA-N
MW259.35 g/mol
LogP3.45
Rot. Bonds5

About (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione

(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione (PubChem CID 58441700) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione.

Molecular Properties

Compound Name(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione
PubChem CID58441700
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione
SMILESC/C(=C\c1ccccn1)C(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C16H21NO2/c1-12(11-13-7-5-6-10-17-13)14(18)8-9-15(19)16(2,3)4/h5-7,10-11H,8-9H2,1-4H3/b12-11+
InChIKeyDVMZGSUIOJWJBX-VAWYXSNFSA-N
XLogP3.45
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl (Z)-4-methyl-3-oxo-5-pyridin-2-ylpent-4-enoate
CID 70608228
(Z)-2,2,6-trimethyl-7-phenylhept-6-en-3-one
CID 10376576
(2Z)-2-(pyridin-2-ylmethylidene)hexanal
CID 88508885
1-pyridin-2-ylprop-1-en-2-ylphosphonic acid
CID 177312933
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
(2E)-2-(pyridin-2-ylmethylidene)pentanedioic acid
CID 82158727
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
N-tert-butyl-1-pyridin-2-ylmethanimine
CID 11389570
ethyl (E)-2-amino-3-pyridin-2-ylprop-2-enoate
CID 134275499
ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 54266487
2-[(Z)-pent-1-enyl]pyridine
CID 45079869

Frequently Asked Questions

What is the IUPAC name of (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione?
The IUPAC name of (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione (CID 58441700) is (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione.
What is the SMILES notation for (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione?
The canonical SMILES for (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione is C/C(=C\c1ccccn1)C(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione?
The InChIKey is DVMZGSUIOJWJBX-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(11-13-7-5-6-10-17-13)14(18)8-9-15(19)16(2,3)4/h5-7,10-11H,8-9H2,1-4H3/b12-11+.
What are the key properties of (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione?
(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione has a molecular weight of 259.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione is sourced from PubChem (CID 58441700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).