7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate

C13H22O3 — CID 22889671

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C13H22O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10/h9-11H,4-8H2,1-3H3
InChIKeyVVWIJWWTCWDHIF-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds4

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate (PubChem CID 22889671) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
PubChem CID22889671
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C13H22O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10/h9-11H,4-8H2,1-3H3
InChIKeyVVWIJWWTCWDHIF-UHFFFAOYSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate (CID 22889671) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is VVWIJWWTCWDHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 226.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 22889671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).