4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride

C15H17ClO2 — CID 18971237

IUPAC4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C23CCC(O)(CC2)CC3)cc1
InChIInChI=1S/C15H17ClO2/c16-13(17)11-1-3-12(4-2-11)14-5-8-15(18,9-6-14)10-7-14/h1-4,18H,5-10H2
InChIKeyFRQHMACPTWZGLB-UHFFFAOYSA-N
MW264.75 g/mol
LogP3.40
Rot. Bonds2

About 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride

4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride (PubChem CID 18971237) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride.

Molecular Properties

Compound Name4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride
PubChem CID18971237
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C23CCC(O)(CC2)CC3)cc1
InChIInChI=1S/C15H17ClO2/c16-13(17)11-1-3-12(4-2-11)14-5-8-15(18,9-6-14)10-7-14/h1-4,18H,5-10H2
InChIKeyFRQHMACPTWZGLB-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride?
The IUPAC name of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride (CID 18971237) is 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride.
What is the SMILES notation for 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride?
The canonical SMILES for 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride is O=C(Cl)c1ccc(C23CCC(O)(CC2)CC3)cc1.
What is the InChIKey of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride?
The InChIKey is FRQHMACPTWZGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c16-13(17)11-1-3-12(4-2-11)14-5-8-15(18,9-6-14)10-7-14/h1-4,18H,5-10H2.
What are the key properties of 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride?
4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride has a molecular weight of 264.75 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoyl chloride is sourced from PubChem (CID 18971237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).