methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate

C13H22O3Si — CID 56590223

IUPACmethyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate
SMILESCOC(=O)[C@@H](C)[C@H](O)/C(C)=C\C#C[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-10(8-7-9-17(4,5)6)12(14)11(2)13(15)16-3/h8,11-12,14H,1-6H3/b10-8-/t11-,12+/m0/s1
InChIKeyIBQZMOUZMJCWAN-NVSPSJGQSA-N
MW254.40 g/mol
LogP1.98
Rot. Bonds3

About methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate

methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate (PubChem CID 56590223) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate.

Molecular Properties

Compound Namemethyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate
PubChem CID56590223
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Namemethyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate
SMILESCOC(=O)[C@@H](C)[C@H](O)/C(C)=C\C#C[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-10(8-7-9-17(4,5)6)12(14)11(2)13(15)16-3/h8,11-12,14H,1-6H3/b10-8-/t11-,12+/m0/s1
InChIKeyIBQZMOUZMJCWAN-NVSPSJGQSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.98
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 (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate?
The IUPAC name of methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate (CID 56590223) is methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate.
What is the SMILES notation for methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate?
The canonical SMILES for methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate is COC(=O)[C@@H](C)[C@H](O)/C(C)=C\C#C[Si](C)(C)C.
What is the InChIKey of methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate?
The InChIKey is IBQZMOUZMJCWAN-NVSPSJGQSA-N. The full InChI is InChI=1S/C13H22O3Si/c1-10(8-7-9-17(4,5)6)12(14)11(2)13(15)16-3/h8,11-12,14H,1-6H3/b10-8-/t11-,12+/m0/s1.
What are the key properties of methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate?
methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate has a molecular weight of 254.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S,3S)-3-hydroxy-2,4-dimethyl-7-trimethylsilylhept-4-en-6-ynoate is sourced from PubChem (CID 56590223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).