4-ethoxy-4-ethylhex-1-yn-3-one

C10H16O2 — CID 116747175

IUPAC4-ethoxy-4-ethylhex-1-yn-3-one
SMILESC#CC(=O)C(CC)(CC)OCC
InChIInChI=1S/C10H16O2/c1-5-9(11)10(6-2,7-3)12-8-4/h1H,6-8H2,2-4H3
InChIKeyNZMLJGQHTFJSKC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds5

About 4-ethoxy-4-ethylhex-1-yn-3-one

4-ethoxy-4-ethylhex-1-yn-3-one (PubChem CID 116747175) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-ethoxy-4-ethylhex-1-yn-3-one.

Molecular Properties

Compound Name4-ethoxy-4-ethylhex-1-yn-3-one
PubChem CID116747175
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-ethoxy-4-ethylhex-1-yn-3-one
SMILESC#CC(=O)C(CC)(CC)OCC
InChIInChI=1S/C10H16O2/c1-5-9(11)10(6-2,7-3)12-8-4/h1H,6-8H2,2-4H3
InChIKeyNZMLJGQHTFJSKC-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-3-ethyl-6-methyloctan-4-one
CID 116747200
5-ethyl-5-methoxyhept-1-yn-4-one
CID 116747533
2-ethoxy-2-propylpentanoic acid
CID 78969603
1-cyclopentyl-3-ethoxy-3-ethylpentan-2-one
CID 116747218
ethyl prop-2-ynoate
CID 12182
2,2-diethoxy-3-oxobutanenitrile
CID 57185077
silyl 2-ethyl-2-ethynylbut-3-ynoate
CID 123459846
1-ethynyl-1-(triethoxymethyl)urea
CID 175486444
2-ethoxy-2-ethyl-1-(furan-3-yl)butan-1-one
CID 116747226
2-ethoxy-1-(4-ethoxyphenyl)-2-ethylbutan-1-one
CID 116747344
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-ethylhex-1-yn-3-one?
The IUPAC name of 4-ethoxy-4-ethylhex-1-yn-3-one (CID 116747175) is 4-ethoxy-4-ethylhex-1-yn-3-one.
What is the SMILES notation for 4-ethoxy-4-ethylhex-1-yn-3-one?
The canonical SMILES for 4-ethoxy-4-ethylhex-1-yn-3-one is C#CC(=O)C(CC)(CC)OCC.
What is the InChIKey of 4-ethoxy-4-ethylhex-1-yn-3-one?
The InChIKey is NZMLJGQHTFJSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-9(11)10(6-2,7-3)12-8-4/h1H,6-8H2,2-4H3.
What are the key properties of 4-ethoxy-4-ethylhex-1-yn-3-one?
4-ethoxy-4-ethylhex-1-yn-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-ethylhex-1-yn-3-one is sourced from PubChem (CID 116747175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).