tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate

C16H24O3 — CID 135076355

IUPACtert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate
SMILESC#CC[C@H]1CCCC[C@@]1(C=C)OC(=O)OC(C)(C)C
InChIInChI=1S/C16H24O3/c1-6-10-13-11-8-9-12-16(13,7-2)19-14(17)18-15(3,4)5/h1,7,13H,2,8-12H2,3-5H3/t13-,16+/m0/s1
InChIKeyGYVZZSJQNDIDFB-XJKSGUPXSA-N
MW264.36 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate

tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate (PubChem CID 135076355) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate
PubChem CID135076355
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nametert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate
SMILESC#CC[C@H]1CCCC[C@@]1(C=C)OC(=O)OC(C)(C)C
InChIInChI=1S/C16H24O3/c1-6-10-13-11-8-9-12-16(13,7-2)19-14(17)18-15(3,4)5/h1,7,13H,2,8-12H2,3-5H3/t13-,16+/m0/s1
InChIKeyGYVZZSJQNDIDFB-XJKSGUPXSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate?
The IUPAC name of tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate (CID 135076355) is tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate.
What is the SMILES notation for tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate?
The canonical SMILES for tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate is C#CC[C@H]1CCCC[C@@]1(C=C)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate?
The InChIKey is GYVZZSJQNDIDFB-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-10-13-11-8-9-12-16(13,7-2)19-14(17)18-15(3,4)5/h1,7,13H,2,8-12H2,3-5H3/t13-,16+/m0/s1.
What are the key properties of tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate?
tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate has a molecular weight of 264.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate is sourced from PubChem (CID 135076355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).