5-ethoxy-4-methylidenenon-6-yn-3-one

C12H18O2 — CID 102517916

IUPAC5-ethoxy-4-methylidenenon-6-yn-3-one
SMILESC=C(C(=O)CC)C(C#CCC)OCC
InChIInChI=1S/C12H18O2/c1-5-8-9-12(14-7-3)10(4)11(13)6-2/h12H,4-7H2,1-3H3
InChIKeyQKIIPXOAPXRQJL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds5

About 5-ethoxy-4-methylidenenon-6-yn-3-one

5-ethoxy-4-methylidenenon-6-yn-3-one (PubChem CID 102517916) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-ethoxy-4-methylidenenon-6-yn-3-one.

Molecular Properties

Compound Name5-ethoxy-4-methylidenenon-6-yn-3-one
PubChem CID102517916
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-ethoxy-4-methylidenenon-6-yn-3-one
SMILESC=C(C(=O)CC)C(C#CCC)OCC
InChIInChI=1S/C12H18O2/c1-5-8-9-12(14-7-3)10(4)11(13)6-2/h12H,4-7H2,1-3H3
InChIKeyQKIIPXOAPXRQJL-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethoxy-4-methylidenenon-6-yn-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Ethoxy-4-methylideneoct-6-yn-3-one
CID 102517915
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
(2,6-Dimethyl-5-oxohepta-1,6-dien-3-yl) acetate
CID 14657407
4-Methoxy-3-methylidenehexan-2-one
CID 14972024
(4-Methylidene-5-oxoheptan-3-yl) acetate
CID 15482637
(3-Methylidene-4-oxohexan-2-yl) acetate
CID 85766051
4-Ethoxy-3-methylidenehept-5-yn-2-one
CID 102517910
4-Ethoxy-3-methylideneoct-5-yn-2-one
CID 102517911
4-Ethoxy-3-methylidenenon-5-yn-2-one
CID 102517912
5-Ethoxy-4-methylidenedec-6-yn-3-one
CID 102517917

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methylidenenon-6-yn-3-one?
The IUPAC name of 5-ethoxy-4-methylidenenon-6-yn-3-one (CID 102517916) is 5-ethoxy-4-methylidenenon-6-yn-3-one.
What is the SMILES notation for 5-ethoxy-4-methylidenenon-6-yn-3-one?
The canonical SMILES for 5-ethoxy-4-methylidenenon-6-yn-3-one is C=C(C(=O)CC)C(C#CCC)OCC.
What is the InChIKey of 5-ethoxy-4-methylidenenon-6-yn-3-one?
The InChIKey is QKIIPXOAPXRQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-8-9-12(14-7-3)10(4)11(13)6-2/h12H,4-7H2,1-3H3.
What are the key properties of 5-ethoxy-4-methylidenenon-6-yn-3-one?
5-ethoxy-4-methylidenenon-6-yn-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methylidenenon-6-yn-3-one is sourced from PubChem (CID 102517916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).