2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C13H19NO2 — CID 2272896

IUPAC2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCN(C)/C=C/C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H19NO2/c1-13(2)8-11(15)10(12(16)9-13)6-5-7-14(3)4/h5-7H,8-9H2,1-4H3/b7-5+
InChIKeyPIPIQUVAQTVKFI-FNORWQNLSA-N
MW221.30 g/mol
LogP1.95
Rot. Bonds2

About 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2272896) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2272896
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCN(C)/C=C/C=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H19NO2/c1-13(2)8-11(15)10(12(16)9-13)6-5-7-14(3)4/h5-7H,8-9H2,1-4H3/b7-5+
InChIKeyPIPIQUVAQTVKFI-FNORWQNLSA-N
XLogP1.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 130327984
2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 142994458
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
(2E)-5,5-dimethyl-3-methylidene-2-propylidenecyclohexan-1-one
CID 163368977
12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 162320611
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
CID 4090766
2-(benzylsulfanylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 10802297
2-isocyano-3,5,5-trimethylcyclohex-2-en-1-one
CID 175841517
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
3-(dimethylamino)-5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 13115146

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 2272896) is 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is CN(C)/C=C/C=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is PIPIQUVAQTVKFI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(2)8-11(15)10(12(16)9-13)6-5-7-14(3)4/h5-7H,8-9H2,1-4H3/b7-5+.
What are the key properties of 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dimethylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2272896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).