2-oxohex-4-yn-3-yl acetate

C8H10O3 — CID 130028581

IUPAC2-oxohex-4-yn-3-yl acetate
SMILESCC#CC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H10O3/c1-4-5-8(6(2)9)11-7(3)10/h8H,1-3H3
InChIKeyHRBUWUNOEVEZPB-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.53
Rot. Bonds2

About 2-oxohex-4-yn-3-yl acetate

2-oxohex-4-yn-3-yl acetate (PubChem CID 130028581) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-oxohex-4-yn-3-yl acetate.

Molecular Properties

Compound Name2-oxohex-4-yn-3-yl acetate
PubChem CID130028581
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-oxohex-4-yn-3-yl acetate
SMILESCC#CC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H10O3/c1-4-5-8(6(2)9)11-7(3)10/h8H,1-3H3
InChIKeyHRBUWUNOEVEZPB-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetylphenyl)but-2-ynyl acetate
CID 102041122
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
4-(1-acetyloxybut-2-ynoxy)benzenesulfonic acid
CID 91457618
(2S)-2-acetyloxypropanoic acid
CID 6326324
[(2R)-5-oxohex-3-yn-2-yl] acetate
CID 11804973
(2S)-2-acetyloxypropanoic acid;hydrochloride
CID 87235291
1-silyloxyethyl acetate
CID 174935938
propan-2-yl acetate;hydrochloride
CID 87336432
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
2-acetamidopent-3-ynoic acid
CID 102057643
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141

Frequently Asked Questions

What is the IUPAC name of 2-oxohex-4-yn-3-yl acetate?
The IUPAC name of 2-oxohex-4-yn-3-yl acetate (CID 130028581) is 2-oxohex-4-yn-3-yl acetate.
What is the SMILES notation for 2-oxohex-4-yn-3-yl acetate?
The canonical SMILES for 2-oxohex-4-yn-3-yl acetate is CC#CC(OC(C)=O)C(C)=O.
What is the InChIKey of 2-oxohex-4-yn-3-yl acetate?
The InChIKey is HRBUWUNOEVEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-5-8(6(2)9)11-7(3)10/h8H,1-3H3.
What are the key properties of 2-oxohex-4-yn-3-yl acetate?
2-oxohex-4-yn-3-yl acetate has a molecular weight of 154.16 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-4-yn-3-yl acetate is sourced from PubChem (CID 130028581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).