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

C13H27IOSi — CID 100982662

IUPAC(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one
SMILESCC[C@@H](I)C(=O)[C@@H](CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27IOSi/c1-8-10(14)12(15)11(9-2)16(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11-/m1/s1
InChIKeyPWBDHYISDZNKKQ-GHMZBOCLSA-N
MW354.35 g/mol
LogP5.06
Rot. Bonds5

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

(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one (PubChem CID 100982662) has the molecular formula C13H27IOSi and a molecular weight of 354.35 g/mol. Its IUPAC name is (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one.

Molecular Properties

Compound Name(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one
PubChem CID100982662
Molecular FormulaC13H27IOSi
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one
SMILESCC[C@@H](I)C(=O)[C@@H](CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H27IOSi/c1-8-10(14)12(15)11(9-2)16(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11-/m1/s1
InChIKeyPWBDHYISDZNKKQ-GHMZBOCLSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.35
LogP ≤ 55.06
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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Related Compounds

(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one
CID 15339846
(3R,5S)-3-[tert-butyl(dimethyl)silyl]-5-fluoroheptan-4-one
CID 15339845
2-[Tert-butyl(dimethyl)silyl]hexan-3-one
CID 15033613
(3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one
CID 11760361
2-[Tert-butyl(dimethyl)silyl]heptan-3-one
CID 15033609
3-[Tert-butyl(dimethyl)silyl]octan-4-one
CID 15033610
4-[Tert-butyl(dimethyl)silyl]hexan-3-one
CID 15033614
(3R)-3-[tert-butyl(dimethyl)silyl]heptan-4-one
CID 15339844
(4R,6R)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one
CID 100982664
(3S)-3-[tert-butyl(dimethyl)silyl]octan-4-one
CID 134883201
(2S,4S)-2-[dimethyl(2-methylpentan-2-yl)silyl]-4-iodohexan-3-one
CID 134883463
(3S)-3-[tert-butyl(dimethyl)silyl]heptan-2-one
CID 145856280

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
The IUPAC name of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one (CID 100982662) is (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one.
What is the SMILES notation for (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
The canonical SMILES for (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one is CC[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-iodoheptan-4-one?
The InChIKey is PWBDHYISDZNKKQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H27IOSi/c1-8-10(14)12(15)11(9-2)16(6,7)13(3,4)5/h10-11H,8-9H2,1-7H3/t10-,11-/m1/s1.
What are the key properties of (3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one has a molecular weight of 354.35 g/mol, XLogP of 5.06, 5 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-iodoheptan-4-one is sourced from PubChem (CID 100982662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).