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

C14H21NO3 — CID 142994458

IUPAC2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOC(/C=C/N(C)C)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO3/c1-14(2)8-10(16)13(11(17)9-14)12(18-5)6-7-15(3)4/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyJMPUQUVCQROJPU-VOTSOKGWSA-N
MW251.33 g/mol
LogP1.92
Rot. Bonds3

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

2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 142994458) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID142994458
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOC(/C=C/N(C)C)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO3/c1-14(2)8-10(16)13(11(17)9-14)12(18-5)6-7-15(3)4/h6-7H,8-9H2,1-5H3/b7-6+
InChIKeyJMPUQUVCQROJPU-VOTSOKGWSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 142994458) is 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is COC(/C=C/N(C)C)=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is JMPUQUVCQROJPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2)8-10(16)13(11(17)9-14)12(18-5)6-7-15(3)4/h6-7H,8-9H2,1-5H3/b7-6+.
What are the key properties of 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(dimethylamino)-1-methoxyprop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 142994458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).