4-ethylbenzoic acid

C9H10O2 — CID 12086

IUPAC4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyZQVKTHRQIXSMGY-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.95
Rot. Bonds2

About 4-ethylbenzoic acid

4-ethylbenzoic acid (PubChem CID 12086) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 4-ethylbenzoic acid.

Molecular Properties

Compound Name4-ethylbenzoic acid
PubChem CID12086
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKeyZQVKTHRQIXSMGY-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzoic acid?
The IUPAC name of 4-ethylbenzoic acid (CID 12086) is 4-ethylbenzoic acid.
What is the SMILES notation for 4-ethylbenzoic acid?
The canonical SMILES for 4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-ethylbenzoic acid?
The InChIKey is ZQVKTHRQIXSMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethylbenzoic acid?
4-ethylbenzoic acid has a molecular weight of 150.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzoic acid is sourced from PubChem (CID 12086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).