5-trimethylsilylhept-6-en-2-ynyl acetate

C12H20O2Si — CID 10864132

IUPAC5-trimethylsilylhept-6-en-2-ynyl acetate
SMILESC=CC(CC#CCOC(C)=O)[Si](C)(C)C
InChIInChI=1S/C12H20O2Si/c1-6-12(15(3,4)5)9-7-8-10-14-11(2)13/h6,12H,1,9-10H2,2-5H3
InChIKeyPXNCTQNMKLPURH-UHFFFAOYSA-N
MW224.38 g/mol
LogP2.84
Rot. Bonds4

About 5-trimethylsilylhept-6-en-2-ynyl acetate

5-trimethylsilylhept-6-en-2-ynyl acetate (PubChem CID 10864132) has the molecular formula C12H20O2Si and a molecular weight of 224.38 g/mol. Its IUPAC name is 5-trimethylsilylhept-6-en-2-ynyl acetate.

Molecular Properties

Compound Name5-trimethylsilylhept-6-en-2-ynyl acetate
PubChem CID10864132
Molecular FormulaC12H20O2Si
Molecular Weight224.38 g/mol
Exact Mass224.12
IUPAC Name5-trimethylsilylhept-6-en-2-ynyl acetate
SMILESC=CC(CC#CCOC(C)=O)[Si](C)(C)C
InChIInChI=1S/C12H20O2Si/c1-6-12(15(3,4)5)9-7-8-10-14-11(2)13/h6,12H,1,9-10H2,2-5H3
InChIKeyPXNCTQNMKLPURH-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 5-trimethylsilylhept-6-en-2-ynyl acetate?
The IUPAC name of 5-trimethylsilylhept-6-en-2-ynyl acetate (CID 10864132) is 5-trimethylsilylhept-6-en-2-ynyl acetate.
What is the SMILES notation for 5-trimethylsilylhept-6-en-2-ynyl acetate?
The canonical SMILES for 5-trimethylsilylhept-6-en-2-ynyl acetate is C=CC(CC#CCOC(C)=O)[Si](C)(C)C.
What is the InChIKey of 5-trimethylsilylhept-6-en-2-ynyl acetate?
The InChIKey is PXNCTQNMKLPURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2Si/c1-6-12(15(3,4)5)9-7-8-10-14-11(2)13/h6,12H,1,9-10H2,2-5H3.
What are the key properties of 5-trimethylsilylhept-6-en-2-ynyl acetate?
5-trimethylsilylhept-6-en-2-ynyl acetate has a molecular weight of 224.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-trimethylsilylhept-6-en-2-ynyl acetate is sourced from PubChem (CID 10864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).