1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol

C8H14O2 — CID 54172340

IUPAC1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol
SMILESCC=CC(O)C1OC1(C)C
InChIInChI=1S/C8H14O2/c1-4-5-6(9)7-8(2,3)10-7/h4-7,9H,1-3H3
InChIKeyOVXDVGBIZUNBLF-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.10
Rot. Bonds2

About 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol

1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol (PubChem CID 54172340) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol
PubChem CID54172340
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol
SMILESCC=CC(O)C1OC1(C)C
InChIInChI=1S/C8H14O2/c1-4-5-6(9)7-8(2,3)10-7/h4-7,9H,1-3H3
InChIKeyOVXDVGBIZUNBLF-UHFFFAOYSA-N
XLogP1.10
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.10
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 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol?
The IUPAC name of 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol (CID 54172340) is 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol.
What is the SMILES notation for 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol?
The canonical SMILES for 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol is CC=CC(O)C1OC1(C)C.
What is the InChIKey of 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol?
The InChIKey is OVXDVGBIZUNBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6(9)7-8(2,3)10-7/h4-7,9H,1-3H3.
What are the key properties of 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol?
1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol has a molecular weight of 142.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol is sourced from PubChem (CID 54172340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).