[(2R)-5-oxohex-3-yn-2-yl] acetate

C8H10O3 — CID 11804973

IUPAC[(2R)-5-oxohex-3-yn-2-yl] acetate
SMILESCC(=O)C#C[C@@H](C)OC(C)=O
InChIInChI=1S/C8H10O3/c1-6(9)4-5-7(2)11-8(3)10/h7H,1-3H3/t7-/m1/s1
InChIKeyUOMXJYHFRKZQRT-SSDOTTSWSA-N
MW154.16 g/mol
LogP0.53
Rot. Bonds1

About [(2R)-5-oxohex-3-yn-2-yl] acetate

[(2R)-5-oxohex-3-yn-2-yl] acetate (PubChem CID 11804973) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is [(2R)-5-oxohex-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-5-oxohex-3-yn-2-yl] acetate
PubChem CID11804973
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name[(2R)-5-oxohex-3-yn-2-yl] acetate
SMILESCC(=O)C#C[C@@H](C)OC(C)=O
InChIInChI=1S/C8H10O3/c1-6(9)4-5-7(2)11-8(3)10/h7H,1-3H3/t7-/m1/s1
InChIKeyUOMXJYHFRKZQRT-SSDOTTSWSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-hydroxyhex-3-yn-2-one
CID 160903445
[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate
CID 58683376
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
hex-3-yne-2,5-dione
CID 11412356
propan-2-yl acetate;hydrochloride
CID 87336432
3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
CID 54434658
3-fluorobutan-2-yl acetate
CID 15210783
5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate
CID 42639013
[(2R)-5-morpholin-4-ylpent-3-yn-2-yl] acetate
CID 847500
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxohex-3-yn-2-yl] acetate?
The IUPAC name of [(2R)-5-oxohex-3-yn-2-yl] acetate (CID 11804973) is [(2R)-5-oxohex-3-yn-2-yl] acetate.
What is the SMILES notation for [(2R)-5-oxohex-3-yn-2-yl] acetate?
The canonical SMILES for [(2R)-5-oxohex-3-yn-2-yl] acetate is CC(=O)C#C[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R)-5-oxohex-3-yn-2-yl] acetate?
The InChIKey is UOMXJYHFRKZQRT-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10O3/c1-6(9)4-5-7(2)11-8(3)10/h7H,1-3H3/t7-/m1/s1.
What are the key properties of [(2R)-5-oxohex-3-yn-2-yl] acetate?
[(2R)-5-oxohex-3-yn-2-yl] acetate has a molecular weight of 154.16 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxohex-3-yn-2-yl] acetate is sourced from PubChem (CID 11804973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).