6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24O4 — CID 166832288

IUPAC6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(/C=C/CC1=CC2CC(C(=O)O)C1C2)OCC1CC2C=CC1C2
InChIInChI=1S/C20H24O4/c21-19(24-11-16-7-12-4-5-14(16)6-12)3-1-2-15-8-13-9-17(15)18(10-13)20(22)23/h1,3-5,8,12-14,16-18H,2,6-7,9-11H2,(H,22,23)/b3-1+
InChIKeyVWDNXRXATDEFPS-HNQUOIGGSA-N
MW328.41 g/mol
LogP3.36
Rot. Bonds6

About 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 166832288) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID166832288
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(/C=C/CC1=CC2CC(C(=O)O)C1C2)OCC1CC2C=CC1C2
InChIInChI=1S/C20H24O4/c21-19(24-11-16-7-12-4-5-14(16)6-12)3-1-2-15-8-13-9-17(15)18(10-13)20(22)23/h1,3-5,8,12-14,16-18H,2,6-7,9-11H2,(H,22,23)/b3-1+
InChIKeyVWDNXRXATDEFPS-HNQUOIGGSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 166832288) is 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(/C=C/CC1=CC2CC(C(=O)O)C1C2)OCC1CC2C=CC1C2.
What is the InChIKey of 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VWDNXRXATDEFPS-HNQUOIGGSA-N. The full InChI is InChI=1S/C20H24O4/c21-19(24-11-16-7-12-4-5-14(16)6-12)3-1-2-15-8-13-9-17(15)18(10-13)20(22)23/h1,3-5,8,12-14,16-18H,2,6-7,9-11H2,(H,22,23)/b3-1+.
What are the key properties of 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-4-oxobut-2-enyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 166832288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).