benzoic acid;4-methylbenzoic acid

C15H14O4 — CID 71272637

IUPACbenzoic acid;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H8O2.C7H6O2/c1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H,(H,8,9)
InChIKeyWJESWMJAPCYWNQ-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.08
Rot. Bonds2

About benzoic acid;4-methylbenzoic acid

benzoic acid;4-methylbenzoic acid (PubChem CID 71272637) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is benzoic acid;4-methylbenzoic acid.

Molecular Properties

Compound Namebenzoic acid;4-methylbenzoic acid
PubChem CID71272637
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Namebenzoic acid;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H8O2.C7H6O2/c1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H,(H,8,9)
InChIKeyWJESWMJAPCYWNQ-UHFFFAOYSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 158355468
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acetic acid;4-methylbenzoic acid
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bromobenzene;4-methylbenzoic acid
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anthracene;4-methylbenzoic acid
CID 175030135
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
bis(4-tritylbenzoic acid);1,4-xylene
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-methylbenzoic acid?
The IUPAC name of benzoic acid;4-methylbenzoic acid (CID 71272637) is benzoic acid;4-methylbenzoic acid.
What is the SMILES notation for benzoic acid;4-methylbenzoic acid?
The canonical SMILES for benzoic acid;4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-methylbenzoic acid?
The InChIKey is WJESWMJAPCYWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H6O2/c1-6-2-4-7(5-3-6)8(9)10;8-7(9)6-4-2-1-3-5-6/h2-5H,1H3,(H,9,10);1-5H,(H,8,9).
What are the key properties of benzoic acid;4-methylbenzoic acid?
benzoic acid;4-methylbenzoic acid has a molecular weight of 258.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-methylbenzoic acid is sourced from PubChem (CID 71272637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).