1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one

C13H22O2 — CID 89310201

IUPAC1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one
SMILESCCC(=O)CC1C(C)C2OC2CC1(C)C
InChIInChI=1S/C13H22O2/c1-5-9(14)6-10-8(2)12-11(15-12)7-13(10,3)4/h8,10-12H,5-7H2,1-4H3
InChIKeyIIYMZQTXURANTQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds3

About 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one

1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one (PubChem CID 89310201) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one
PubChem CID89310201
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one
SMILESCCC(=O)CC1C(C)C2OC2CC1(C)C
InChIInChI=1S/C13H22O2/c1-5-9(14)6-10-8(2)12-11(15-12)7-13(10,3)4/h8,10-12H,5-7H2,1-4H3
InChIKeyIIYMZQTXURANTQ-UHFFFAOYSA-N
XLogP2.81
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one?
The IUPAC name of 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one (CID 89310201) is 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one.
What is the SMILES notation for 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one?
The canonical SMILES for 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one is CCC(=O)CC1C(C)C2OC2CC1(C)C.
What is the InChIKey of 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one?
The InChIKey is IIYMZQTXURANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-9(14)6-10-8(2)12-11(15-12)7-13(10,3)4/h8,10-12H,5-7H2,1-4H3.
What are the key properties of 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one?
1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-one is sourced from PubChem (CID 89310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).