(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate

C14H24O3 — CID 58491449

IUPAC(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(C)CCC2OC2C1
InChIInChI=1S/C14H24O3/c1-5-13(2,3)12(15)16-9-14(4)7-6-10-11(8-14)17-10/h10-11H,5-9H2,1-4H3
InChIKeySXYRRRQAFUXIDF-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.92
Rot. Bonds4

About (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate

(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate (PubChem CID 58491449) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate
PubChem CID58491449
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(C)CCC2OC2C1
InChIInChI=1S/C14H24O3/c1-5-13(2,3)12(15)16-9-14(4)7-6-10-11(8-14)17-10/h10-11H,5-9H2,1-4H3
InChIKeySXYRRRQAFUXIDF-UHFFFAOYSA-N
XLogP2.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.92
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 (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate (CID 58491449) is (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1(C)CCC2OC2C1.
What is the InChIKey of (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is SXYRRRQAFUXIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-13(2,3)12(15)16-9-14(4)7-6-10-11(8-14)17-10/h10-11H,5-9H2,1-4H3.
What are the key properties of (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate?
(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 240.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58491449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).