ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate

C14H24O2Si — CID 56954070

IUPACethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C14H24O2Si/c1-7-16-14(15)13(3)11-12(2)9-8-10-17(4,5)6/h11-12H,7,9H2,1-6H3/b13-11+/t12-/m0/s1
InChIKeyMZTJRHQCRZQONO-OWRWYXLESA-N
MW252.43 g/mol
LogP3.40
Rot. Bonds4

About ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate

ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate (PubChem CID 56954070) has the molecular formula C14H24O2Si and a molecular weight of 252.43 g/mol. Its IUPAC name is ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate.

Molecular Properties

Compound Nameethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate
PubChem CID56954070
Molecular FormulaC14H24O2Si
Molecular Weight252.43 g/mol
Exact Mass252.15
IUPAC Nameethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C14H24O2Si/c1-7-16-14(15)13(3)11-12(2)9-8-10-17(4,5)6/h11-12H,7,9H2,1-6H3/b13-11+/t12-/m0/s1
InChIKeyMZTJRHQCRZQONO-OWRWYXLESA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate?
The IUPAC name of ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate (CID 56954070) is ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate.
What is the SMILES notation for ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate?
The canonical SMILES for ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate is CCOC(=O)/C(C)=C/[C@@H](C)CC#C[Si](C)(C)C.
What is the InChIKey of ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate?
The InChIKey is MZTJRHQCRZQONO-OWRWYXLESA-N. The full InChI is InChI=1S/C14H24O2Si/c1-7-16-14(15)13(3)11-12(2)9-8-10-17(4,5)6/h11-12H,7,9H2,1-6H3/b13-11+/t12-/m0/s1.
What are the key properties of ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate?
ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate has a molecular weight of 252.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2,4-dimethyl-7-trimethylsilylhept-2-en-6-ynoate is sourced from PubChem (CID 56954070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).