(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate

C15H23IO3 — CID 129168469

IUPAC(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1OCC2C3CCC(C3)C12C
InChIInChI=1S/C15H23IO3/c1-4-14(2,16)12(17)19-13-15(3)10-6-5-9(7-10)11(15)8-18-13/h9-11,13H,4-8H2,1-3H3
InChIKeyLFYOPYXTTWKSEX-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.54
Rot. Bonds3

About (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate

(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate (PubChem CID 129168469) has the molecular formula C15H23IO3 and a molecular weight of 378.25 g/mol. Its IUPAC name is (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
PubChem CID129168469
Molecular FormulaC15H23IO3
Molecular Weight378.25 g/mol
Exact Mass378.07
IUPAC Name(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1OCC2C3CCC(C3)C12C
InChIInChI=1S/C15H23IO3/c1-4-14(2,16)12(17)19-13-15(3)10-6-5-9(7-10)11(15)8-18-13/h9-11,13H,4-8H2,1-3H3
InChIKeyLFYOPYXTTWKSEX-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate (CID 129168469) is (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1OCC2C3CCC(C3)C12C.
What is the InChIKey of (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate?
The InChIKey is LFYOPYXTTWKSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO3/c1-4-14(2,16)12(17)19-13-15(3)10-6-5-9(7-10)11(15)8-18-13/h9-11,13H,4-8H2,1-3H3.
What are the key properties of (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate?
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate has a molecular weight of 378.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).