(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate

C14H24O3 — CID 171650402

IUPAC(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2(C(C)C)CCC1(C)O2
InChIInChI=1S/C14H24O3/c1-9(2)12(15)16-11-8-14(10(3)4)7-6-13(11,5)17-14/h9-11H,6-8H2,1-5H3
InChIKeyPKCJSLLCXMENKS-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.92
Rot. Bonds3

About (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate

(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate (PubChem CID 171650402) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate
PubChem CID171650402
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1CC2(C(C)C)CCC1(C)O2
InChIInChI=1S/C14H24O3/c1-9(2)12(15)16-11-8-14(10(3)4)7-6-13(11,5)17-14/h9-11H,6-8H2,1-5H3
InChIKeyPKCJSLLCXMENKS-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate?
The IUPAC name of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate (CID 171650402) is (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate.
What is the SMILES notation for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate?
The canonical SMILES for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC1CC2(C(C)C)CCC1(C)O2.
What is the InChIKey of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate?
The InChIKey is PKCJSLLCXMENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(2)12(15)16-11-8-14(10(3)4)7-6-13(11,5)17-14/h9-11H,6-8H2,1-5H3.
What are the key properties of (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate?
(1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate has a molecular weight of 240.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 171650402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).