3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid

C15H24O4 — CID 23316687

IUPAC3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
SMILESCCOC(OCC)C1C2C=CC(C2)C1CCC(=O)O
InChIInChI=1S/C15H24O4/c1-3-18-15(19-4-2)14-11-6-5-10(9-11)12(14)7-8-13(16)17/h5-6,10-12,14-15H,3-4,7-9H2,1-2H3,(H,16,17)
InChIKeyLBLDRLCUCSRYBM-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.69
Rot. Bonds8

About 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid

3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid (PubChem CID 23316687) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
PubChem CID23316687
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
SMILESCCOC(OCC)C1C2C=CC(C2)C1CCC(=O)O
InChIInChI=1S/C15H24O4/c1-3-18-15(19-4-2)14-11-6-5-10(9-11)12(14)7-8-13(16)17/h5-6,10-12,14-15H,3-4,7-9H2,1-2H3,(H,16,17)
InChIKeyLBLDRLCUCSRYBM-UHFFFAOYSA-N
XLogP2.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The IUPAC name of 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid (CID 23316687) is 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid.
What is the SMILES notation for 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The canonical SMILES for 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid is CCOC(OCC)C1C2C=CC(C2)C1CCC(=O)O.
What is the InChIKey of 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The InChIKey is LBLDRLCUCSRYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-18-15(19-4-2)14-11-6-5-10(9-11)12(14)7-8-13(16)17/h5-6,10-12,14-15H,3-4,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid is sourced from PubChem (CID 23316687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).