4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol

C9H12O2 — CID 131238163

IUPAC4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol
SMILESC/C=C/[C@H]1O[C@H]1C#CC(C)O
InChIInChI=1S/C9H12O2/c1-3-4-8-9(11-8)6-5-7(2)10/h3-4,7-10H,1-2H3/b4-3+/t7?,8-,9+/m1/s1
InChIKeyHJKHTUJNPSAVNG-LEKRTQIDSA-N
MW152.19 g/mol
LogP0.71
Rot. Bonds1

About 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol

4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol (PubChem CID 131238163) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol
PubChem CID131238163
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol
SMILESC/C=C/[C@H]1O[C@H]1C#CC(C)O
InChIInChI=1S/C9H12O2/c1-3-4-8-9(11-8)6-5-7(2)10/h3-4,7-10H,1-2H3/b4-3+/t7?,8-,9+/m1/s1
InChIKeyHJKHTUJNPSAVNG-LEKRTQIDSA-N
XLogP0.71
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropylbut-3-yn-2-ol
CID 118008485
(E,2S)-hept-5-en-3-yn-2-ol
CID 85470640
propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 21236894
butane-2,3-diol;(E)-but-2-ene;2,3-dimethyloxirane
CID 161017335
(2S)-4-[(2S)-oxolan-2-yl]but-3-yn-2-ol
CID 124706731
(2S)-2-[(4S,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propan-1-ol
CID 121003879
(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane
CID 162849346
[(2S,3R,4R)-4,5,6-triacetyloxy-2-prop-1-enyloxan-3-yl] acetate
CID 70951761
(1R)-1-[(2S,3S)-3-[(E)-2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol
CID 177442327
(1R)-1-[(3S)-3-[(E)-2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol
CID 73438947
[(2R,3R,6R)-4-methylidene-2,6-bis[(E)-prop-1-enyl]oxan-3-yl] N,N-di(propan-2-yl)carbamate
CID 15498755
acetic acid;formic acid;hex-3-yne-2,5-diol
CID 87346441

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol?
The IUPAC name of 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol (CID 131238163) is 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol.
What is the SMILES notation for 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol?
The canonical SMILES for 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol is C/C=C/[C@H]1O[C@H]1C#CC(C)O.
What is the InChIKey of 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol?
The InChIKey is HJKHTUJNPSAVNG-LEKRTQIDSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-8-9(11-8)6-5-7(2)10/h3-4,7-10H,1-2H3/b4-3+/t7?,8-,9+/m1/s1.
What are the key properties of 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol?
4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol has a molecular weight of 152.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 131238163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).