bicyclo[2.2.1]hept-1-ene;propanoic acid

C13H22O4 — CID 161257940

IUPACbicyclo[2.2.1]hept-1-ene;propanoic acid
SMILESC1=C2CCC(C1)C2.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C7H10.2C3H6O2/c1-2-7-4-3-6(1)5-7;2*1-2-3(4)5/h1,7H,2-5H2;2*2H2,1H3,(H,4,5)
InChIKeyVCEFUXPAAPVUBG-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.08
Rot. Bonds2

About bicyclo[2.2.1]hept-1-ene;propanoic acid

bicyclo[2.2.1]hept-1-ene;propanoic acid (PubChem CID 161257940) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-1-ene;propanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-1-ene;propanoic acid
PubChem CID161257940
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namebicyclo[2.2.1]hept-1-ene;propanoic acid
SMILESC1=C2CCC(C1)C2.CCC(=O)O.CCC(=O)O
InChIInChI=1S/C7H10.2C3H6O2/c1-2-7-4-3-6(1)5-7;2*1-2-3(4)5/h1,7H,2-5H2;2*2H2,1H3,(H,4,5)
InChIKeyVCEFUXPAAPVUBG-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-1-ene;propanoic acid?
The IUPAC name of bicyclo[2.2.1]hept-1-ene;propanoic acid (CID 161257940) is bicyclo[2.2.1]hept-1-ene;propanoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-1-ene;propanoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-1-ene;propanoic acid is C1=C2CCC(C1)C2.CCC(=O)O.CCC(=O)O.
What is the InChIKey of bicyclo[2.2.1]hept-1-ene;propanoic acid?
The InChIKey is VCEFUXPAAPVUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.2C3H6O2/c1-2-7-4-3-6(1)5-7;2*1-2-3(4)5/h1,7H,2-5H2;2*2H2,1H3,(H,4,5).
What are the key properties of bicyclo[2.2.1]hept-1-ene;propanoic acid?
bicyclo[2.2.1]hept-1-ene;propanoic acid has a molecular weight of 242.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-1-ene;propanoic acid is sourced from PubChem (CID 161257940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).