tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H26O5 — CID 22619015

IUPACtert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)CC1C2C=CC(O2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26O5/c1-16(2,3)21-13(18)9-10-11-7-8-12(20-11)14(10)15(19)22-17(4,5)6/h7-8,10-12,14H,9H2,1-6H3
InChIKeyXIDVFTRHZGLUIC-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22619015) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22619015
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)CC1C2C=CC(O2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26O5/c1-16(2,3)21-13(18)9-10-11-7-8-12(20-11)14(10)15(19)22-17(4,5)6/h7-8,10-12,14H,9H2,1-6H3
InChIKeyXIDVFTRHZGLUIC-UHFFFAOYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
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 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22619015) is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)CC1C2C=CC(O2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XIDVFTRHZGLUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-16(2,3)21-13(18)9-10-11-7-8-12(20-11)14(10)15(19)22-17(4,5)6/h7-8,10-12,14H,9H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22619015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).