methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate

C10H14O4 — CID 102096683

IUPACmethyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1CC2OC=O
InChIInChI=1S/C10H14O4/c1-13-10(12)8-3-7-2-6(8)4-9(7)14-5-11/h5-9H,2-4H2,1H3
InChIKeyLFBDJABEHCBBLZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.75
Rot. Bonds3

About methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate

methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 102096683) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID102096683
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2CC1CC2OC=O
InChIInChI=1S/C10H14O4/c1-13-10(12)8-3-7-2-6(8)4-9(7)14-5-11/h5-9H,2-4H2,1H3
InChIKeyLFBDJABEHCBBLZ-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate (CID 102096683) is methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2CC1CC2OC=O.
What is the InChIKey of methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LFBDJABEHCBBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-10(12)8-3-7-2-6(8)4-9(7)14-5-11/h5-9H,2-4H2,1H3.
What are the key properties of methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyloxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 102096683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).