[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate

C12H20O2Si — CID 135023701

IUPAC[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate
SMILESC=CCC[C@@H](C#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C12H20O2Si/c1-6-7-8-12(14-11(2)13)9-10-15(3,4)5/h6,12H,1,7-8H2,2-5H3/t12-/m0/s1
InChIKeyXUXDGIPIUDBUGY-LBPRGKRZSA-N
MW224.38 g/mol
LogP2.77
Rot. Bonds4

About [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate

[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate (PubChem CID 135023701) has the molecular formula C12H20O2Si and a molecular weight of 224.38 g/mol. Its IUPAC name is [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate
PubChem CID135023701
Molecular FormulaC12H20O2Si
Molecular Weight224.38 g/mol
Exact Mass224.12
IUPAC Name[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate
SMILESC=CCC[C@@H](C#C[Si](C)(C)C)OC(C)=O
InChIInChI=1S/C12H20O2Si/c1-6-7-8-12(14-11(2)13)9-10-15(3,4)5/h6,12H,1,7-8H2,2-5H3/t12-/m0/s1
InChIKeyXUXDGIPIUDBUGY-LBPRGKRZSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Trimethylsilylnona-1,2-dien-8-yn-4-yl acetate
CID 141310988
[(3R)-1-trimethylsilylhex-5-en-1-yn-3-yl] acetate
CID 11424365
4-Trimethylsilylhex-5-en-2-yl acetate
CID 12865712
2-Methylnona-1,8-dien-3-yn-5-yl acetate
CID 102082344
[(4S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-1-en-5-yn-4-yl] but-2-ynoate
CID 134834140
[(5R)-undec-1-en-6-yn-5-yl] acetate
CID 135042539
[(Z)-5-trimethylsilylpent-4-enyl] acetate
CID 59990255
[(4R,6S)-6-acetyloxy-1-trimethylsilyloct-7-en-1-yn-4-yl] acetate
CID 139649640
[(4R,6R)-6-acetyloxy-1-trimethylsilyloct-7-en-1-yn-4-yl] acetate
CID 139649642
[(3S,4S)-3-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
CID 10564867
[(4S,5S)-5-acetyloxy-7-trimethylsilylhept-1-en-6-yn-4-yl] acetate
CID 10660569
5-Trimethylsilylhept-6-en-2-ynyl acetate
CID 10864132

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate?
The IUPAC name of [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate (CID 135023701) is [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate.
What is the SMILES notation for [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate?
The canonical SMILES for [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate is C=CCC[C@@H](C#C[Si](C)(C)C)OC(C)=O.
What is the InChIKey of [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate?
The InChIKey is XUXDGIPIUDBUGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O2Si/c1-6-7-8-12(14-11(2)13)9-10-15(3,4)5/h6,12H,1,7-8H2,2-5H3/t12-/m0/s1.
What are the key properties of [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate?
[(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate has a molecular weight of 224.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-trimethylsilylhept-6-en-1-yn-3-yl] acetate is sourced from PubChem (CID 135023701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).