2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H20O2 — CID 62738506

IUPAC2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CC3CCC2C3)c1
InChIInChI=1S/C16H20O2/c1-11-3-2-4-12(7-11)9-16(15(17)18)10-13-5-6-14(16)8-13/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,17,18)
InChIKeyVXFJBALSFYWMLR-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.43
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 62738506) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID62738506
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CC3CCC2C3)c1
InChIInChI=1S/C16H20O2/c1-11-3-2-4-12(7-11)9-16(15(17)18)10-13-5-6-14(16)8-13/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,17,18)
InChIKeyVXFJBALSFYWMLR-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 62738506) is 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cccc(CC2(C(=O)O)CC3CCC2C3)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VXFJBALSFYWMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-3-2-4-12(7-11)9-16(15(17)18)10-13-5-6-14(16)8-13/h2-4,7,13-14H,5-6,8-10H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 62738506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).