2-(3-methylcyclobut-2-en-1-yl)oxyethanol

C7H12O2 — CID 174957767

IUPAC2-(3-methylcyclobut-2-en-1-yl)oxyethanol
SMILESCC1=CC(OCCO)C1
InChIInChI=1S/C7H12O2/c1-6-4-7(5-6)9-3-2-8/h4,7-8H,2-3,5H2,1H3
InChIKeyLXIWAJYNIXJWLW-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds3

About 2-(3-methylcyclobut-2-en-1-yl)oxyethanol

2-(3-methylcyclobut-2-en-1-yl)oxyethanol (PubChem CID 174957767) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(3-methylcyclobut-2-en-1-yl)oxyethanol.

Molecular Properties

Compound Name2-(3-methylcyclobut-2-en-1-yl)oxyethanol
PubChem CID174957767
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(3-methylcyclobut-2-en-1-yl)oxyethanol
SMILESCC1=CC(OCCO)C1
InChIInChI=1S/C7H12O2/c1-6-4-7(5-6)9-3-2-8/h4,7-8H,2-3,5H2,1H3
InChIKeyLXIWAJYNIXJWLW-UHFFFAOYSA-N
XLogP0.71
TPSA29.46 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'}

Analyze 2-(3-methylcyclobut-2-en-1-yl)oxyethanol 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)oxyethanol?
The IUPAC name of 2-(3-methylcyclobut-2-en-1-yl)oxyethanol (CID 174957767) is 2-(3-methylcyclobut-2-en-1-yl)oxyethanol.
What is the SMILES notation for 2-(3-methylcyclobut-2-en-1-yl)oxyethanol?
The canonical SMILES for 2-(3-methylcyclobut-2-en-1-yl)oxyethanol is CC1=CC(OCCO)C1.
What is the InChIKey of 2-(3-methylcyclobut-2-en-1-yl)oxyethanol?
The InChIKey is LXIWAJYNIXJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-6-4-7(5-6)9-3-2-8/h4,7-8H,2-3,5H2,1H3.
What are the key properties of 2-(3-methylcyclobut-2-en-1-yl)oxyethanol?
2-(3-methylcyclobut-2-en-1-yl)oxyethanol 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 2-(3-methylcyclobut-2-en-1-yl)oxyethanol is sourced from PubChem (CID 174957767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).