tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate

C17H30O5 — CID 118458865

IUPACtert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CCC(O)C1
InChIInChI=1S/C17H30O5/c1-16(2,3)21-13-8-7-12(18)11-14(10-9-13)20-15(19)22-17(4,5)6/h9-10,12-14,18H,7-8,11H2,1-6H3/b10-9-
InChIKeyWRDQOYYAPCZNKV-KTKRTIGZSA-N
MW314.42 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate

tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate (PubChem CID 118458865) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
PubChem CID118458865
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nametert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate
SMILESCC(C)(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CCC(O)C1
InChIInChI=1S/C17H30O5/c1-16(2,3)21-13-8-7-12(18)11-14(10-9-13)20-15(19)22-17(4,5)6/h9-10,12-14,18H,7-8,11H2,1-6H3/b10-9-
InChIKeyWRDQOYYAPCZNKV-KTKRTIGZSA-N
XLogP3.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
The IUPAC name of tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate (CID 118458865) is tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate is CC(C)(C)OC(=O)OC1/C=C\C(OC(C)(C)C)CCC(O)C1.
What is the InChIKey of tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
The InChIKey is WRDQOYYAPCZNKV-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H30O5/c1-16(2,3)21-13-8-7-12(18)11-14(10-9-13)20-15(19)22-17(4,5)6/h9-10,12-14,18H,7-8,11H2,1-6H3/b10-9-.
What are the key properties of tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate?
tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate has a molecular weight of 314.42 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-7-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate is sourced from PubChem (CID 118458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).