tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate

C11H18O4 — CID 15261837

IUPACtert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate
SMILESC#C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-8(12)6-9(13)7-10(14)15-11(2,3)4/h1,8-9,12-13H,6-7H2,2-4H3/t8-,9-/m1/s1
InChIKeyLLHIWZPUCMGIPR-RKDXNWHRSA-N
MW214.26 g/mol
LogP0.46
Rot. Bonds4

About tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate

tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate (PubChem CID 15261837) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate
PubChem CID15261837
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate
SMILESC#C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-8(12)6-9(13)7-10(14)15-11(2,3)4/h1,8-9,12-13H,6-7H2,2-4H3/t8-,9-/m1/s1
InChIKeyLLHIWZPUCMGIPR-RKDXNWHRSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R,5S)-3,5-dihydroxyhept-6-ynoate?
The IUPAC name of tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate (CID 15261837) is tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate is C#C[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate?
The InChIKey is LLHIWZPUCMGIPR-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-8(12)6-9(13)7-10(14)15-11(2,3)4/h1,8-9,12-13H,6-7H2,2-4H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate?
tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate has a molecular weight of 214.26 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-dihydroxyhept-6-ynoate is sourced from PubChem (CID 15261837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).