propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C13H20O4 — CID 4861571

IUPACpropan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C13H20O4/c1-8(2)16-10(15)13-7-6-12(5,9(14)17-13)11(13,3)4/h8H,6-7H2,1-5H3
InChIKeyNWMGOFNOCAZFBG-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds2

About propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861571) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861571
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namepropan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C13H20O4/c1-8(2)16-10(15)13-7-6-12(5,9(14)17-13)11(13,3)4/h8H,6-7H2,1-5H3
InChIKeyNWMGOFNOCAZFBG-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 4861571) is propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NWMGOFNOCAZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(2)16-10(15)13-7-6-12(5,9(14)17-13)11(13,3)4/h8H,6-7H2,1-5H3.
What are the key properties of propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).