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

C13H27IOSi — CID 100982661

IUPAC(3S,5S)-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-/m0/s1
InChIKeyPWBDHYISDZNKKQ-QWRGUYRKSA-N
MW354.35 g/mol
LogP5.06
Rot. Bonds5

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

(3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one (PubChem CID 100982661) has the molecular formula C13H27IOSi and a molecular weight of 354.35 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one
PubChem CID100982661
Molecular FormulaC13H27IOSi
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name(3S,5S)-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-/m0/s1
InChIKeyPWBDHYISDZNKKQ-QWRGUYRKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one (CID 100982661) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
The canonical SMILES for (3S,5S)-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 (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
The InChIKey is PWBDHYISDZNKKQ-QWRGUYRKSA-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-/m0/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one?
(3S,5S)-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 (3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one is sourced from PubChem (CID 100982661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).