tert-butyl (3S)-3-hydroxyoct-4-ynoate

C12H20O3 — CID 134995728

IUPACtert-butyl (3S)-3-hydroxyoct-4-ynoate
SMILESCCCC#C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-5-6-7-8-10(13)9-11(14)15-12(2,3)4/h10,13H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyLOLOAPJLZFKJRN-SNVBAGLBSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl (3S)-3-hydroxyoct-4-ynoate

tert-butyl (3S)-3-hydroxyoct-4-ynoate (PubChem CID 134995728) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxyoct-4-ynoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxyoct-4-ynoate
PubChem CID134995728
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (3S)-3-hydroxyoct-4-ynoate
SMILESCCCC#C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-5-6-7-8-10(13)9-11(14)15-12(2,3)4/h10,13H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyLOLOAPJLZFKJRN-SNVBAGLBSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxyoct-4-ynoate?
The IUPAC name of tert-butyl (3S)-3-hydroxyoct-4-ynoate (CID 134995728) is tert-butyl (3S)-3-hydroxyoct-4-ynoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxyoct-4-ynoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxyoct-4-ynoate is CCCC#C[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-hydroxyoct-4-ynoate?
The InChIKey is LOLOAPJLZFKJRN-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-7-8-10(13)9-11(14)15-12(2,3)4/h10,13H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3S)-3-hydroxyoct-4-ynoate?
tert-butyl (3S)-3-hydroxyoct-4-ynoate has a molecular weight of 212.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxyoct-4-ynoate is sourced from PubChem (CID 134995728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).