tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate

C17H20O3 — CID 102380805

IUPACtert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate
SMILESC#CC[C@@H](OC(=O)OC(C)(C)C)C(=C)c1ccccc1
InChIInChI=1S/C17H20O3/c1-6-10-15(19-16(18)20-17(3,4)5)13(2)14-11-8-7-9-12-14/h1,7-9,11-12,15H,2,10H2,3-5H3/t15-/m1/s1
InChIKeyKRRYNGQWPWZLBE-OAHLLOKOSA-N
MW272.34 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate

tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate (PubChem CID 102380805) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate
PubChem CID102380805
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nametert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate
SMILESC#CC[C@@H](OC(=O)OC(C)(C)C)C(=C)c1ccccc1
InChIInChI=1S/C17H20O3/c1-6-10-15(19-16(18)20-17(3,4)5)13(2)14-11-8-7-9-12-14/h1,7-9,11-12,15H,2,10H2,3-5H3/t15-/m1/s1
InChIKeyKRRYNGQWPWZLBE-OAHLLOKOSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
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 [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate?
The IUPAC name of tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate (CID 102380805) is tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate.
What is the SMILES notation for tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate?
The canonical SMILES for tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate is C#CC[C@@H](OC(=O)OC(C)(C)C)C(=C)c1ccccc1.
What is the InChIKey of tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate?
The InChIKey is KRRYNGQWPWZLBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20O3/c1-6-10-15(19-16(18)20-17(3,4)5)13(2)14-11-8-7-9-12-14/h1,7-9,11-12,15H,2,10H2,3-5H3/t15-/m1/s1.
What are the key properties of tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate?
tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate has a molecular weight of 272.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate is sourced from PubChem (CID 102380805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).