5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C21H28O4 — CID 23599925

IUPAC5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)OC1CC3CCC1C3)C1C3CCC(C3)C21
InChIInChI=1S/C21H28O4/c22-20(23)18-13-8-14(17-12-4-3-11(7-12)16(13)17)19(18)21(24)25-15-6-9-1-2-10(15)5-9/h9-19H,1-8H2,(H,22,23)
InChIKeyXLILYAVWIUAQGW-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.35
Rot. Bonds3

About 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 23599925) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID23599925
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)OC1CC3CCC1C3)C1C3CCC(C3)C21
InChIInChI=1S/C21H28O4/c22-20(23)18-13-8-14(17-12-4-3-11(7-12)16(13)17)19(18)21(24)25-15-6-9-1-2-10(15)5-9/h9-19H,1-8H2,(H,22,23)
InChIKeyXLILYAVWIUAQGW-UHFFFAOYSA-N
XLogP3.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 23599925) is 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is O=C(O)C1C2CC(C1C(=O)OC1CC3CCC1C3)C1C3CCC(C3)C21.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is XLILYAVWIUAQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c22-20(23)18-13-8-14(17-12-4-3-11(7-12)16(13)17)19(18)21(24)25-15-6-9-1-2-10(15)5-9/h9-19H,1-8H2,(H,22,23).
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyloxycarbonyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 23599925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).