[(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate

C19H33IO5Si — CID 11156200

IUPAC[(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate
SMILESCC(=O)OC/C(=C\CO[Si](C)(C)C(C)(C)C)C(C/C=C(\C)I)OC(C)=O
InChIInChI=1S/C19H33IO5Si/c1-14(20)9-10-18(25-16(3)22)17(13-23-15(2)21)11-12-24-26(7,8)19(4,5)6/h9,11,18H,10,12-13H2,1-8H3/b14-9+,17-11+
InChIKeyBLUVPAIDSUQJNU-UHECJYLPSA-N
MW496.46 g/mol
LogP5.16
Rot. Bonds9

About [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate

[(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate (PubChem CID 11156200) has the molecular formula C19H33IO5Si and a molecular weight of 496.46 g/mol. Its IUPAC name is [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate.

Molecular Properties

Compound Name[(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate
PubChem CID11156200
Molecular FormulaC19H33IO5Si
Molecular Weight496.46 g/mol
Exact Mass496.11
IUPAC Name[(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate
SMILESCC(=O)OC/C(=C\CO[Si](C)(C)C(C)(C)C)C(C/C=C(\C)I)OC(C)=O
InChIInChI=1S/C19H33IO5Si/c1-14(20)9-10-18(25-16(3)22)17(13-23-15(2)21)11-12-24-26(7,8)19(4,5)6/h9,11,18H,10,12-13H2,1-8H3/b14-9+,17-11+
InChIKeyBLUVPAIDSUQJNU-UHECJYLPSA-N
XLogP5.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
[(1Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-iodo-2-methylpenta-1,4-dien-3-yl] acetate
CID 11546028
[(E,4S)-4-acetyloxy-8-[tert-butyl(dimethyl)silyl]oxy-3-iodooct-2-enyl] acetate
CID 46188085
[6-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methylbut-2-enoxy)hex-1-en-2-yl] acetate
CID 49831516
ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
CID 11224583
[10-[Tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 57060940
(2Z,6E)-10-(tert.-butyldimethylsilyloxy)-3,7,11-trimethyl-2,6,11-dodecatrienyl acetate
CID 86742994
pent-3-en-2-yl (E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-ynoate
CID 141679018
methyl (E,7R)-5-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 11198742
[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dien-7-ynyl] acetate
CID 11282328
[(2Z)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]methylidene]-5-(2,2-dimethyl-5H-oxasilol-3-yl)pentyl] acetate
CID 11350818
methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 11589008

Frequently Asked Questions

What is the IUPAC name of [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate?
The IUPAC name of [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate (CID 11156200) is [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate.
What is the SMILES notation for [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate?
The canonical SMILES for [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate is CC(=O)OC/C(=C\CO[Si](C)(C)C(C)(C)C)C(C/C=C(\C)I)OC(C)=O.
What is the InChIKey of [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate?
The InChIKey is BLUVPAIDSUQJNU-UHECJYLPSA-N. The full InChI is InChI=1S/C19H33IO5Si/c1-14(20)9-10-18(25-16(3)22)17(13-23-15(2)21)11-12-24-26(7,8)19(4,5)6/h9,11,18H,10,12-13H2,1-8H3/b14-9+,17-11+.
What are the key properties of [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate?
[(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate has a molecular weight of 496.46 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6-iodohept-5-enyl] acetate is sourced from PubChem (CID 11156200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).