(3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate

C11H18O3 — CID 121473314

IUPAC(3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate
SMILESC=CC1(O)CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H18O3/c1-5-11(13)6-8(7-11)14-9(12)10(2,3)4/h5,8,13H,1,6-7H2,2-4H3
InChIKeyJOXFQNCTFOYIDL-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds2

About (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate

(3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate (PubChem CID 121473314) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate
PubChem CID121473314
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate
SMILESC=CC1(O)CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H18O3/c1-5-11(13)6-8(7-11)14-9(12)10(2,3)4/h5,8,13H,1,6-7H2,2-4H3
InChIKeyJOXFQNCTFOYIDL-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
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 (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate (CID 121473314) is (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate is C=CC1(O)CC(OC(=O)C(C)(C)C)C1.
What is the InChIKey of (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate?
The InChIKey is JOXFQNCTFOYIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-11(13)6-8(7-11)14-9(12)10(2,3)4/h5,8,13H,1,6-7H2,2-4H3.
What are the key properties of (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate?
(3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-3-hydroxycyclobutyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 121473314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).