2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid

C9H12O4 — CID 54458978

IUPAC2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=COC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C9H12O4/c10-5-13-9(8(11)12)4-6-1-2-7(9)3-6/h5-7H,1-4H2,(H,11,12)
InChIKeyNHIABUCUBOBJHU-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.80
Rot. Bonds3

About 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid

2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 54458978) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID54458978
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=COC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C9H12O4/c10-5-13-9(8(11)12)4-6-1-2-7(9)3-6/h5-7H,1-4H2,(H,11,12)
InChIKeyNHIABUCUBOBJHU-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
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 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid (CID 54458978) is 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid is O=COC1(C(=O)O)CC2CCC1C2.
What is the InChIKey of 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NHIABUCUBOBJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-5-13-9(8(11)12)4-6-1-2-7(9)3-6/h5-7H,1-4H2,(H,11,12).
What are the key properties of 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid?
2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxybicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 54458978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).