propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

C11H18O2 — CID 20525095

IUPACpropan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C11H18O2/c1-7(2)13-11(12)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3
InChIKeyWLYSYRLTVVAFAT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.37
Rot. Bonds2

About propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20525095) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20525095
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namepropan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)OC(=O)C1CC2CCC1C2
InChIInChI=1S/C11H18O2/c1-7(2)13-11(12)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3
InChIKeyWLYSYRLTVVAFAT-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (CID 20525095) is propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is CC(C)OC(=O)C1CC2CCC1C2.
What is the InChIKey of propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WLYSYRLTVVAFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)13-11(12)10-6-8-3-4-9(10)5-8/h7-10H,3-6H2,1-2H3.
What are the key properties of propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20525095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).