(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one

C15H29IO2Si — CID 134856833

IUPAC(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one
SMILESCC(=O)C(C)(C)[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO2Si/c1-12(17)15(5,6)13(10-9-11-16)18-19(7,8)14(2,3)4/h9,11,13H,10H2,1-8H3/b11-9+/t13-/m1/s1
InChIKeyCEVVJZQRBCTMHD-YGNAEDSMSA-N
MW396.39 g/mol
LogP5.33
Rot. Bonds6

About (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one

(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one (PubChem CID 134856833) has the molecular formula C15H29IO2Si and a molecular weight of 396.39 g/mol. Its IUPAC name is (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one.

Molecular Properties

Compound Name(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one
PubChem CID134856833
Molecular FormulaC15H29IO2Si
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one
SMILESCC(=O)C(C)(C)[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO2Si/c1-12(17)15(5,6)13(10-9-11-16)18-19(7,8)14(2,3)4/h9,11,13H,10H2,1-8H3/b11-9+/t13-/m1/s1
InChIKeyCEVVJZQRBCTMHD-YGNAEDSMSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134857529
1-[1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]cyclopropyl]ethanone
CID 134870674
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-7-en-3-one
CID 11055220
5-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-7-en-3-one
CID 12080792
(4R)-3,3-dimethyl-4-triethylsilyloxyhept-6-en-2-one
CID 53235638
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-7-en-3-one
CID 101028666
(4R)-4-[tert-butyl(dimethyl)silyl]oxyhept-6-en-2-one
CID 101882211
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-6-en-2-one
CID 102329904
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-6-en-2-one
CID 102329905

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one?
The IUPAC name of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one (CID 134856833) is (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one.
What is the SMILES notation for (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one?
The canonical SMILES for (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one is CC(=O)C(C)(C)[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one?
The InChIKey is CEVVJZQRBCTMHD-YGNAEDSMSA-N. The full InChI is InChI=1S/C15H29IO2Si/c1-12(17)15(5,6)13(10-9-11-16)18-19(7,8)14(2,3)4/h9,11,13H,10H2,1-8H3/b11-9+/t13-/m1/s1.
What are the key properties of (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one?
(E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one has a molecular weight of 396.39 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-7-iodo-3,3-dimethylhept-6-en-2-one is sourced from PubChem (CID 134856833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).