propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate

C13H24O3Si — CID 53308913

IUPACpropan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate
SMILESCC(C)OC(=O)CCC[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C13H24O3Si/c1-11(2)16-13(15)8-6-7-12(14)9-10-17(3,4)5/h11-12,14H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyQCNNXYSBVMCYGN-LBPRGKRZSA-N
MW256.42 g/mol
LogP2.35
Rot. Bonds5

About propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate

propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate (PubChem CID 53308913) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate.

Molecular Properties

Compound Namepropan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate
PubChem CID53308913
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Namepropan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate
SMILESCC(C)OC(=O)CCC[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C13H24O3Si/c1-11(2)16-13(15)8-6-7-12(14)9-10-17(3,4)5/h11-12,14H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyQCNNXYSBVMCYGN-LBPRGKRZSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.35
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 propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate?
The IUPAC name of propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate (CID 53308913) is propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate.
What is the SMILES notation for propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate?
The canonical SMILES for propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate is CC(C)OC(=O)CCC[C@H](O)C#C[Si](C)(C)C.
What is the InChIKey of propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate?
The InChIKey is QCNNXYSBVMCYGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-11(2)16-13(15)8-6-7-12(14)9-10-17(3,4)5/h11-12,14H,6-8H2,1-5H3/t12-/m0/s1.
What are the key properties of propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate?
propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate has a molecular weight of 256.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-5-hydroxy-7-trimethylsilylhept-6-ynoate is sourced from PubChem (CID 53308913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).