2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane

C8H12O2 — CID 174788349

IUPAC2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane
SMILESCC1=CC(OCC2CO2)C1
InChIInChI=1S/C8H12O2/c1-6-2-7(3-6)9-4-8-5-10-8/h2,7-8H,3-5H2,1H3
InChIKeyXEAAYDPGJMLXQS-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.12
Rot. Bonds3

About 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane

2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane (PubChem CID 174788349) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane.

Molecular Properties

Compound Name2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane
PubChem CID174788349
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane
SMILESCC1=CC(OCC2CO2)C1
InChIInChI=1S/C8H12O2/c1-6-2-7(3-6)9-4-8-5-10-8/h2,7-8H,3-5H2,1H3
InChIKeyXEAAYDPGJMLXQS-UHFFFAOYSA-N
XLogP1.12
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane?
The IUPAC name of 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane (CID 174788349) is 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane.
What is the SMILES notation for 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane?
The canonical SMILES for 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane is CC1=CC(OCC2CO2)C1.
What is the InChIKey of 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane?
The InChIKey is XEAAYDPGJMLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-2-7(3-6)9-4-8-5-10-8/h2,7-8H,3-5H2,1H3.
What are the key properties of 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane?
2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane has a molecular weight of 140.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclobut-2-en-1-yl)oxymethyl]oxirane is sourced from PubChem (CID 174788349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).