(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate

C13H21IO3 — CID 129121739

IUPAC(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CC2CC1CC2(O)CC
InChIInChI=1S/C13H21IO3/c1-3-10(14)12(15)17-11-6-9-5-8(11)7-13(9,16)4-2/h8-11,16H,3-7H2,1-2H3
InChIKeyYQLOFWCHNYKJEF-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.68
Rot. Bonds4

About (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate

(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate (PubChem CID 129121739) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate.

Molecular Properties

Compound Name(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
PubChem CID129121739
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Name(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CC2CC1CC2(O)CC
InChIInChI=1S/C13H21IO3/c1-3-10(14)12(15)17-11-6-9-5-8(11)7-13(9,16)4-2/h8-11,16H,3-7H2,1-2H3
InChIKeyYQLOFWCHNYKJEF-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate?
The IUPAC name of (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate (CID 129121739) is (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate.
What is the SMILES notation for (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate?
The canonical SMILES for (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate is CCC(I)C(=O)OC1CC2CC1CC2(O)CC.
What is the InChIKey of (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate?
The InChIKey is YQLOFWCHNYKJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IO3/c1-3-10(14)12(15)17-11-6-9-5-8(11)7-13(9,16)4-2/h8-11,16H,3-7H2,1-2H3.
What are the key properties of (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate?
(5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate has a molecular weight of 352.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-5-hydroxy-2-bicyclo[2.2.1]heptanyl) 2-iodobutanoate is sourced from PubChem (CID 129121739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).