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

C11H16O2 — CID 102517915

IUPAC5-ethoxy-4-methylideneoct-6-yn-3-one
SMILESC=C(C(=O)CC)C(C#CC)OCC
InChIInChI=1S/C11H16O2/c1-5-8-11(13-7-3)9(4)10(12)6-2/h11H,4,6-7H2,1-3H3
InChIKeyPGTYYSFPSCJWCM-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds5

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

5-ethoxy-4-methylideneoct-6-yn-3-one (PubChem CID 102517915) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-ethoxy-4-methylideneoct-6-yn-3-one.

Molecular Properties

Compound Name5-ethoxy-4-methylideneoct-6-yn-3-one
PubChem CID102517915
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-ethoxy-4-methylideneoct-6-yn-3-one
SMILESC=C(C(=O)CC)C(C#CC)OCC
InChIInChI=1S/C11H16O2/c1-5-8-11(13-7-3)9(4)10(12)6-2/h11H,4,6-7H2,1-3H3
InChIKeyPGTYYSFPSCJWCM-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
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'}

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Related Compounds

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-methylidenenon-6-yn-3-one
CID 102517916
5-Ethoxy-4-methylidenedec-6-yn-3-one
CID 102517917

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methylideneoct-6-yn-3-one?
The IUPAC name of 5-ethoxy-4-methylideneoct-6-yn-3-one (CID 102517915) is 5-ethoxy-4-methylideneoct-6-yn-3-one.
What is the SMILES notation for 5-ethoxy-4-methylideneoct-6-yn-3-one?
The canonical SMILES for 5-ethoxy-4-methylideneoct-6-yn-3-one is C=C(C(=O)CC)C(C#CC)OCC.
What is the InChIKey of 5-ethoxy-4-methylideneoct-6-yn-3-one?
The InChIKey is PGTYYSFPSCJWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-8-11(13-7-3)9(4)10(12)6-2/h11H,4,6-7H2,1-3H3.
What are the key properties of 5-ethoxy-4-methylideneoct-6-yn-3-one?
5-ethoxy-4-methylideneoct-6-yn-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methylideneoct-6-yn-3-one is sourced from PubChem (CID 102517915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).