methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate

C8H12O3 — CID 23506137

IUPACmethyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate
SMILESCOC(=O)C(O)C1=CC(C)C1
InChIInChI=1S/C8H12O3/c1-5-3-6(4-5)7(9)8(10)11-2/h3,5,7,9H,4H2,1-2H3
InChIKeyJLJVPCABKOPNLU-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.49
Rot. Bonds2

About methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate

methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate (PubChem CID 23506137) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate
PubChem CID23506137
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate
SMILESCOC(=O)C(O)C1=CC(C)C1
InChIInChI=1S/C8H12O3/c1-5-3-6(4-5)7(9)8(10)11-2/h3,5,7,9H,4H2,1-2H3
InChIKeyJLJVPCABKOPNLU-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate (CID 23506137) is methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate is COC(=O)C(O)C1=CC(C)C1.
What is the InChIKey of methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate?
The InChIKey is JLJVPCABKOPNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-6(4-5)7(9)8(10)11-2/h3,5,7,9H,4H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate?
methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate has a molecular weight of 156.18 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate is sourced from PubChem (CID 23506137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).