4-ethoxy-3-methylideneoct-5-yn-2-one

C11H16O2 — CID 102517911

IUPAC4-ethoxy-3-methylideneoct-5-yn-2-one
SMILESC=C(C(C)=O)C(C#CCC)OCC
InChIInChI=1S/C11H16O2/c1-5-7-8-11(13-6-2)9(3)10(4)12/h11H,3,5-6H2,1-2,4H3
InChIKeyOVKBMENHFGMSKR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds4

About 4-ethoxy-3-methylideneoct-5-yn-2-one

4-ethoxy-3-methylideneoct-5-yn-2-one (PubChem CID 102517911) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-ethoxy-3-methylideneoct-5-yn-2-one.

Molecular Properties

Compound Name4-ethoxy-3-methylideneoct-5-yn-2-one
PubChem CID102517911
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-ethoxy-3-methylideneoct-5-yn-2-one
SMILESC=C(C(C)=O)C(C#CCC)OCC
InChIInChI=1S/C11H16O2/c1-5-7-8-11(13-6-2)9(3)10(4)12/h11H,3,5-6H2,1-2,4H3
InChIKeyOVKBMENHFGMSKR-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Methyl 3-acetyloxy-2-methylideneoct-4-ynoate
CID 102308545
5-Ethoxy-4-methylideneoct-6-yn-3-one
CID 102517915
2-Pentanone, 4-(acetyloxy)-3-methylene-
CID 10558847
3-[(2-Methylpropan-2-yl)oxymethyl]but-3-en-2-one
CID 58408007
3-(Propan-2-yloxymethyl)but-3-en-2-one
CID 117972416
2-Methylidene-3-pentoxybutanal
CID 174843639
4-Ethoxy-3-methylidenehept-5-yn-2-one
CID 102517910
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 4-ethoxy-3-methylideneoct-5-yn-2-one?
The IUPAC name of 4-ethoxy-3-methylideneoct-5-yn-2-one (CID 102517911) is 4-ethoxy-3-methylideneoct-5-yn-2-one.
What is the SMILES notation for 4-ethoxy-3-methylideneoct-5-yn-2-one?
The canonical SMILES for 4-ethoxy-3-methylideneoct-5-yn-2-one is C=C(C(C)=O)C(C#CCC)OCC.
What is the InChIKey of 4-ethoxy-3-methylideneoct-5-yn-2-one?
The InChIKey is OVKBMENHFGMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-8-11(13-6-2)9(3)10(4)12/h11H,3,5-6H2,1-2,4H3.
What are the key properties of 4-ethoxy-3-methylideneoct-5-yn-2-one?
4-ethoxy-3-methylideneoct-5-yn-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methylideneoct-5-yn-2-one is sourced from PubChem (CID 102517911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).