[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate

C9H14O3 — CID 167727019

IUPAC[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate
SMILESC=C1CC(C(O)COC(C)=O)C1
InChIInChI=1S/C9H14O3/c1-6-3-8(4-6)9(11)5-12-7(2)10/h8-9,11H,1,3-5H2,2H3
InChIKeyLOEUDVWVLOVHEC-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds3

About [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate

[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate (PubChem CID 167727019) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate
PubChem CID167727019
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate
SMILESC=C1CC(C(O)COC(C)=O)C1
InChIInChI=1S/C9H14O3/c1-6-3-8(4-6)9(11)5-12-7(2)10/h8-9,11H,1,3-5H2,2H3
InChIKeyLOEUDVWVLOVHEC-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
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 [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate?
The IUPAC name of [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate (CID 167727019) is [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate.
What is the SMILES notation for [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate?
The canonical SMILES for [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate is C=C1CC(C(O)COC(C)=O)C1.
What is the InChIKey of [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate?
The InChIKey is LOEUDVWVLOVHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-8(4-6)9(11)5-12-7(2)10/h8-9,11H,1,3-5H2,2H3.
What are the key properties of [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate?
[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate is sourced from PubChem (CID 167727019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).