4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C10H15IO2 — CID 20566141

IUPAC4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(I)C1OC(=O)C2C1C2(C)C
InChIInChI=1S/C10H15IO2/c1-9(2)5-6(9)8(12)13-7(5)10(3,4)11/h5-7H,1-4H3
InChIKeyAAUPEDMYGAQBAP-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.40
Rot. Bonds1

About 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 20566141) has the molecular formula C10H15IO2 and a molecular weight of 294.13 g/mol. Its IUPAC name is 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID20566141
Molecular FormulaC10H15IO2
Molecular Weight294.13 g/mol
Exact Mass294.01
IUPAC Name4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(I)C1OC(=O)C2C1C2(C)C
InChIInChI=1S/C10H15IO2/c1-9(2)5-6(9)8(12)13-7(5)10(3,4)11/h5-7H,1-4H3
InChIKeyAAUPEDMYGAQBAP-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 20566141) is 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)(I)C1OC(=O)C2C1C2(C)C.
What is the InChIKey of 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is AAUPEDMYGAQBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO2/c1-9(2)5-6(9)8(12)13-7(5)10(3,4)11/h5-7H,1-4H3.
What are the key properties of 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 294.13 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodopropan-2-yl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 20566141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).