propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate

C12H18O3 — CID 57085766

IUPACpropan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)OC(=O)C12CCC(CC1C=O)C2
InChIInChI=1S/C12H18O3/c1-8(2)15-11(14)12-4-3-9(6-12)5-10(12)7-13/h7-10H,3-6H2,1-2H3
InChIKeyLSXZITLYVGYCOM-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds3

About propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate

propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 57085766) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID57085766
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namepropan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)OC(=O)C12CCC(CC1C=O)C2
InChIInChI=1S/C12H18O3/c1-8(2)15-11(14)12-4-3-9(6-12)5-10(12)7-13/h7-10H,3-6H2,1-2H3
InChIKeyLSXZITLYVGYCOM-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate (CID 57085766) is propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate is CC(C)OC(=O)C12CCC(CC1C=O)C2.
What is the InChIKey of propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is LSXZITLYVGYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)15-11(14)12-4-3-9(6-12)5-10(12)7-13/h7-10H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate?
propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 57085766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).