tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate

C12H18O4 — CID 22618971

IUPACtert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
SMILESCC1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O4/c1-7-8-5-6-9(14-8)10(7)15-11(13)16-12(2,3)4/h5-10H,1-4H3
InChIKeyBGMPFYCTJWTSNZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate

tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate (PubChem CID 22618971) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
PubChem CID22618971
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
SMILESCC1C2C=CC(O2)C1OC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O4/c1-7-8-5-6-9(14-8)10(7)15-11(13)16-12(2,3)4/h5-10H,1-4H3
InChIKeyBGMPFYCTJWTSNZ-UHFFFAOYSA-N
XLogP2.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
The IUPAC name of tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate (CID 22618971) is tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate.
What is the SMILES notation for tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
The canonical SMILES for tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate is CC1C2C=CC(O2)C1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
The InChIKey is BGMPFYCTJWTSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-8-5-6-9(14-8)10(7)15-11(13)16-12(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate?
tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate has a molecular weight of 226.27 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate is sourced from PubChem (CID 22618971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).