(1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate

C10H14O4 — CID 538675

IUPAC(1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate
SMILESCC(=O)OC1C(C)(C)C(=O)C2OC21C
InChIInChI=1S/C10H14O4/c1-5(11)13-8-9(2,3)6(12)7-10(8,4)14-7/h7-8H,1-4H3
InChIKeyKJRLXUCVJZYJLB-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.68
Rot. Bonds1

About (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate

(1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate (PubChem CID 538675) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate.

Molecular Properties

Compound Name(1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate
PubChem CID538675
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate
SMILESCC(=O)OC1C(C)(C)C(=O)C2OC21C
InChIInChI=1S/C10H14O4/c1-5(11)13-8-9(2,3)6(12)7-10(8,4)14-7/h7-8H,1-4H3
InChIKeyKJRLXUCVJZYJLB-UHFFFAOYSA-N
XLogP0.68
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate?
The IUPAC name of (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate (CID 538675) is (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate.
What is the SMILES notation for (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate?
The canonical SMILES for (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate is CC(=O)OC1C(C)(C)C(=O)C2OC21C.
What is the InChIKey of (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate?
The InChIKey is KJRLXUCVJZYJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5(11)13-8-9(2,3)6(12)7-10(8,4)14-7/h7-8H,1-4H3.
What are the key properties of (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate?
(1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate has a molecular weight of 198.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hexan-2-yl) acetate is sourced from PubChem (CID 538675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).