[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol

C7H12O2 — CID 5324179

IUPAC[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
SMILESC=CC(C)[C@@H]1O[C@H]1CO
InChIInChI=1S/C7H12O2/c1-3-5(2)7-6(4-8)9-7/h3,5-8H,1,4H2,2H3/t5?,6-,7-/m0/s1
InChIKeyJRSDBVIMNZWFGA-BYRXKDITSA-N
MW128.17 g/mol
LogP0.57
Rot. Bonds3

About [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol

[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol (PubChem CID 5324179) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
PubChem CID5324179
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
SMILESC=CC(C)[C@@H]1O[C@H]1CO
InChIInChI=1S/C7H12O2/c1-3-5(2)7-6(4-8)9-7/h3,5-8H,1,4H2,2H3/t5?,6-,7-/m0/s1
InChIKeyJRSDBVIMNZWFGA-BYRXKDITSA-N
XLogP0.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.57
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol (CID 5324179) is [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol is C=CC(C)[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol?
The InChIKey is JRSDBVIMNZWFGA-BYRXKDITSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5(2)7-6(4-8)9-7/h3,5-8H,1,4H2,2H3/t5?,6-,7-/m0/s1.
What are the key properties of [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol?
[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol has a molecular weight of 128.17 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol is sourced from PubChem (CID 5324179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).