(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione

C14H25NO3 — CID 134921708

IUPAC(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione
SMILESCCO/C(=C/C(=O)C(C)(C)C(=O)C(C)C)N(C)C
InChIInChI=1S/C14H25NO3/c1-8-18-12(15(6)7)9-11(16)14(4,5)13(17)10(2)3/h9-10H,8H2,1-7H3/b12-9+
InChIKeyRAQWKJCFBGOKFW-FMIVXFBMSA-N
MW255.36 g/mol
LogP2.25
Rot. Bonds7

About (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione

(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione (PubChem CID 134921708) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione.

Molecular Properties

Compound Name(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione
PubChem CID134921708
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione
SMILESCCO/C(=C/C(=O)C(C)(C)C(=O)C(C)C)N(C)C
InChIInChI=1S/C14H25NO3/c1-8-18-12(15(6)7)9-11(16)14(4,5)13(17)10(2)3/h9-10H,8H2,1-7H3/b12-9+
InChIKeyRAQWKJCFBGOKFW-FMIVXFBMSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione 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 (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione?
The IUPAC name of (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione (CID 134921708) is (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione.
What is the SMILES notation for (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione?
The canonical SMILES for (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione is CCO/C(=C/C(=O)C(C)(C)C(=O)C(C)C)N(C)C.
What is the InChIKey of (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione?
The InChIKey is RAQWKJCFBGOKFW-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H25NO3/c1-8-18-12(15(6)7)9-11(16)14(4,5)13(17)10(2)3/h9-10H,8H2,1-7H3/b12-9+.
What are the key properties of (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione?
(E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione has a molecular weight of 255.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)-1-ethoxy-4,4,6-trimethylhept-1-ene-3,5-dione is sourced from PubChem (CID 134921708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).