3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate

C10H13O3- — CID 23463510

IUPAC3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1C(C=O)C2C(=O)[O-]
InChIInChI=1S/C10H14O3/c1-5-2-6-3-7(5)8(4-11)9(6)10(12)13/h4-9H,2-3H2,1H3,(H,12,13)/p-1
InChIKeyASECXOLBKGGJPI-UHFFFAOYSA-M
MW181.21 g/mol
LogP-0.16
Rot. Bonds2

About 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate

3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23463510) has the molecular formula C10H13O3- and a molecular weight of 181.21 g/mol. Its IUPAC name is 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23463510
Molecular FormulaC10H13O3-
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CC2CC1C(C=O)C2C(=O)[O-]
InChIInChI=1S/C10H14O3/c1-5-2-6-3-7(5)8(4-11)9(6)10(12)13/h4-9H,2-3H2,1H3,(H,12,13)/p-1
InChIKeyASECXOLBKGGJPI-UHFFFAOYSA-M
XLogP-0.16
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.16
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 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 23463510) is 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1CC2CC1C(C=O)C2C(=O)[O-].
What is the InChIKey of 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ASECXOLBKGGJPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O3/c1-5-2-6-3-7(5)8(4-11)9(6)10(12)13/h4-9H,2-3H2,1H3,(H,12,13)/p-1.
What are the key properties of 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate?
3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 181.21 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23463510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).