(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one

C14H29IOSi — CID 100982665

IUPAC(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one
SMILESCCC[C@@H](I)C(=O)[C@@H](CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H29IOSi/c1-8-10-11(15)13(16)12(9-2)17(6,7)14(3,4)5/h11-12H,8-10H2,1-7H3/t11-,12-/m1/s1
InChIKeyMHUNWJGNYQUWOX-VXGBXAGGSA-N
MW368.38 g/mol
LogP5.45
Rot. Bonds6

About (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one

(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one (PubChem CID 100982665) has the molecular formula C14H29IOSi and a molecular weight of 368.38 g/mol. Its IUPAC name is (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one.

Molecular Properties

Compound Name(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one
PubChem CID100982665
Molecular FormulaC14H29IOSi
Molecular Weight368.38 g/mol
Exact Mass368.10
IUPAC Name(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one
SMILESCCC[C@@H](I)C(=O)[C@@H](CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H29IOSi/c1-8-10-11(15)13(16)12(9-2)17(6,7)14(3,4)5/h11-12H,8-10H2,1-7H3/t11-,12-/m1/s1
InChIKeyMHUNWJGNYQUWOX-VXGBXAGGSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one?
The IUPAC name of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one (CID 100982665) is (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one.
What is the SMILES notation for (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one?
The canonical SMILES for (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one is CCC[C@@H](I)C(=O)[C@@H](CC)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one?
The InChIKey is MHUNWJGNYQUWOX-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H29IOSi/c1-8-10-11(15)13(16)12(9-2)17(6,7)14(3,4)5/h11-12H,8-10H2,1-7H3/t11-,12-/m1/s1.
What are the key properties of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one?
(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one has a molecular weight of 368.38 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one is sourced from PubChem (CID 100982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).