(3-but-1-en-2-yloxiran-2-yl)methanol

C7H12O2 — CID 90021901

IUPAC(3-but-1-en-2-yloxiran-2-yl)methanol
SMILESC=C(CC)C1OC1CO
InChIInChI=1S/C7H12O2/c1-3-5(2)7-6(4-8)9-7/h6-8H,2-4H2,1H3
InChIKeyDKPURMCICUALNA-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds3

About (3-but-1-en-2-yloxiran-2-yl)methanol

(3-but-1-en-2-yloxiran-2-yl)methanol (PubChem CID 90021901) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3-but-1-en-2-yloxiran-2-yl)methanol.

Molecular Properties

Compound Name(3-but-1-en-2-yloxiran-2-yl)methanol
PubChem CID90021901
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3-but-1-en-2-yloxiran-2-yl)methanol
SMILESC=C(CC)C1OC1CO
InChIInChI=1S/C7H12O2/c1-3-5(2)7-6(4-8)9-7/h6-8H,2-4H2,1H3
InChIKeyDKPURMCICUALNA-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-but-1-en-2-yloxiran-2-yl)methanol?
The IUPAC name of (3-but-1-en-2-yloxiran-2-yl)methanol (CID 90021901) is (3-but-1-en-2-yloxiran-2-yl)methanol.
What is the SMILES notation for (3-but-1-en-2-yloxiran-2-yl)methanol?
The canonical SMILES for (3-but-1-en-2-yloxiran-2-yl)methanol is C=C(CC)C1OC1CO.
What is the InChIKey of (3-but-1-en-2-yloxiran-2-yl)methanol?
The InChIKey is DKPURMCICUALNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5(2)7-6(4-8)9-7/h6-8H,2-4H2,1H3.
What are the key properties of (3-but-1-en-2-yloxiran-2-yl)methanol?
(3-but-1-en-2-yloxiran-2-yl)methanol has a molecular weight of 128.17 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-1-en-2-yloxiran-2-yl)methanol is sourced from PubChem (CID 90021901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).