1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H26O4 — CID 67642593

IUPAC1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C(=O)O)CC2C=CC1(CCC13C=CC(C1)CC3(C)C(=O)O)C2
InChIInChI=1S/C20H26O4/c1-17(15(21)22)9-13-3-5-19(17,11-13)7-8-20-6-4-14(12-20)10-18(20,2)16(23)24/h3-6,13-14H,7-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCYVZNYRFSOEMRE-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.88
Rot. Bonds5

About 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 67642593) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID67642593
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C(=O)O)CC2C=CC1(CCC13C=CC(C1)CC3(C)C(=O)O)C2
InChIInChI=1S/C20H26O4/c1-17(15(21)22)9-13-3-5-19(17,11-13)7-8-20-6-4-14(12-20)10-18(20,2)16(23)24/h3-6,13-14H,7-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCYVZNYRFSOEMRE-UHFFFAOYSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.88
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 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 67642593) is 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C(=O)O)CC2C=CC1(CCC13C=CC(C1)CC3(C)C(=O)O)C2.
What is the InChIKey of 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CYVZNYRFSOEMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-17(15(21)22)9-13-3-5-19(17,11-13)7-8-20-6-4-14(12-20)10-18(20,2)16(23)24/h3-6,13-14H,7-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 67642593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).