methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate

C14H24O3Si — CID 71480890

IUPACmethyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate
SMILESCOC(=O)C(C)(C)[C@H](O)/C(C)=C/C#C[Si](C)(C)C
InChIInChI=1S/C14H24O3Si/c1-11(9-8-10-18(5,6)7)12(15)14(2,3)13(16)17-4/h9,12,15H,1-7H3/b11-9+/t12-/m1/s1
InChIKeyCJXIVJAFTJGHNT-LMMOQWNQSA-N
MW268.43 g/mol
LogP2.37
Rot. Bonds3

About methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate

methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate (PubChem CID 71480890) has the molecular formula C14H24O3Si and a molecular weight of 268.43 g/mol. Its IUPAC name is methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate.

Molecular Properties

Compound Namemethyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate
PubChem CID71480890
Molecular FormulaC14H24O3Si
Molecular Weight268.43 g/mol
Exact Mass268.15
IUPAC Namemethyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate
SMILESCOC(=O)C(C)(C)[C@H](O)/C(C)=C/C#C[Si](C)(C)C
InChIInChI=1S/C14H24O3Si/c1-11(9-8-10-18(5,6)7)12(15)14(2,3)13(16)17-4/h9,12,15H,1-7H3/b11-9+/t12-/m1/s1
InChIKeyCJXIVJAFTJGHNT-LMMOQWNQSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate?
The IUPAC name of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate (CID 71480890) is methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate.
What is the SMILES notation for methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate?
The canonical SMILES for methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate is COC(=O)C(C)(C)[C@H](O)/C(C)=C/C#C[Si](C)(C)C.
What is the InChIKey of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate?
The InChIKey is CJXIVJAFTJGHNT-LMMOQWNQSA-N. The full InChI is InChI=1S/C14H24O3Si/c1-11(9-8-10-18(5,6)7)12(15)14(2,3)13(16)17-4/h9,12,15H,1-7H3/b11-9+/t12-/m1/s1.
What are the key properties of methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate?
methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate has a molecular weight of 268.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-3-hydroxy-2,2,4-trimethyl-7-trimethylsilylhept-4-en-6-ynoate is sourced from PubChem (CID 71480890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).