[(2S)-but-3-yn-2-yl] benzoate

C11H10O2 — CID 11701125

IUPAC[(2S)-but-3-yn-2-yl] benzoate
SMILESC#C[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C11H10O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h1,4-9H,2H3/t9-/m0/s1
InChIKeyMYTIXWPXZCCWOX-VIFPVBQESA-N
MW174.20 g/mol
LogP1.87
Rot. Bonds2

About [(2S)-but-3-yn-2-yl] benzoate

[(2S)-but-3-yn-2-yl] benzoate (PubChem CID 11701125) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is [(2S)-but-3-yn-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-but-3-yn-2-yl] benzoate
PubChem CID11701125
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name[(2S)-but-3-yn-2-yl] benzoate
SMILESC#C[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C11H10O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h1,4-9H,2H3/t9-/m0/s1
InChIKeyMYTIXWPXZCCWOX-VIFPVBQESA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791
1-phenylethyl benzoate
CID 174857426
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(6,6-diethoxy-5-oxohex-3-yn-2-yl) benzoate
CID 42638322
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of [(2S)-but-3-yn-2-yl] benzoate?
The IUPAC name of [(2S)-but-3-yn-2-yl] benzoate (CID 11701125) is [(2S)-but-3-yn-2-yl] benzoate.
What is the SMILES notation for [(2S)-but-3-yn-2-yl] benzoate?
The canonical SMILES for [(2S)-but-3-yn-2-yl] benzoate is C#C[C@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-but-3-yn-2-yl] benzoate?
The InChIKey is MYTIXWPXZCCWOX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h1,4-9H,2H3/t9-/m0/s1.
What are the key properties of [(2S)-but-3-yn-2-yl] benzoate?
[(2S)-but-3-yn-2-yl] benzoate has a molecular weight of 174.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-but-3-yn-2-yl] benzoate is sourced from PubChem (CID 11701125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).