3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C16H18O3 — CID 15637412

IUPAC3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIInChI=1S/C16H18O3/c1-9-2-4-10(5-3-9)15(17)13-11-6-7-12(8-11)14(13)16(18)19/h2-5,11-14H,6-8H2,1H3,(H,18,19)
InChIKeyOLIJDVVFIGHTLM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.92
Rot. Bonds3

About 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 15637412) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID15637412
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C3CCC(C3)C2C(=O)O)cc1
InChIInChI=1S/C16H18O3/c1-9-2-4-10(5-3-9)15(17)13-11-6-7-12(8-11)14(13)16(18)19/h2-5,11-14H,6-8H2,1H3,(H,18,19)
InChIKeyOLIJDVVFIGHTLM-UHFFFAOYSA-N
XLogP2.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 15637412) is 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1ccc(C(=O)C2C3CCC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OLIJDVVFIGHTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-2-4-10(5-3-9)15(17)13-11-6-7-12(8-11)14(13)16(18)19/h2-5,11-14H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 15637412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).