4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H26O2 — CID 68941277

IUPAC4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C1CC2CCC1C2)C12C=CC(C1)C(C(=O)O)C2
InChIInChI=1S/C18H26O2/c1-17(2,15-8-11-3-4-12(15)7-11)18-6-5-13(9-18)14(10-18)16(19)20/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyUTYCSKRPDUBYLI-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.12
Rot. Bonds3

About 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 68941277) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID68941277
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C1CC2CCC1C2)C12C=CC(C1)C(C(=O)O)C2
InChIInChI=1S/C18H26O2/c1-17(2,15-8-11-3-4-12(15)7-11)18-6-5-13(9-18)14(10-18)16(19)20/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyUTYCSKRPDUBYLI-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 68941277) is 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C1CC2CCC1C2)C12C=CC(C1)C(C(=O)O)C2.
What is the InChIKey of 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UTYCSKRPDUBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-17(2,15-8-11-3-4-12(15)7-11)18-6-5-13(9-18)14(10-18)16(19)20/h5-6,11-15H,3-4,7-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 274.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 68941277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).