[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate

C9H12O3 — CID 167731073

IUPAC[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
SMILESC=C1CC(C(=O)COC(C)=O)C1
InChIInChI=1S/C9H12O3/c1-6-3-8(4-6)9(11)5-12-7(2)10/h8H,1,3-5H2,2H3
InChIKeyCPMQPPJFPHECST-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds3

About [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate

[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate (PubChem CID 167731073) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
PubChem CID167731073
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
SMILESC=C1CC(C(=O)COC(C)=O)C1
InChIInChI=1S/C9H12O3/c1-6-3-8(4-6)9(11)5-12-7(2)10/h8H,1,3-5H2,2H3
InChIKeyCPMQPPJFPHECST-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
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 [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate (CID 167731073) is [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate is C=C1CC(C(=O)COC(C)=O)C1.
What is the InChIKey of [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate?
The InChIKey is CPMQPPJFPHECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-8(4-6)9(11)5-12-7(2)10/h8H,1,3-5H2,2H3.
What are the key properties of [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate?
[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate is sourced from PubChem (CID 167731073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).