acetic acid;4-methylbenzoic acid

C10H12O4 — CID 68925030

IUPACacetic acid;4-methylbenzoic acid
SMILESCC(=O)O.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C2H4O2/c1-6-2-4-7(5-3-6)8(9)10;1-2(3)4/h2-5H,1H3,(H,9,10);1H3,(H,3,4)
InChIKeyZSZXGJBJNWVIKH-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.78
Rot. Bonds1

About acetic acid;4-methylbenzoic acid

acetic acid;4-methylbenzoic acid (PubChem CID 68925030) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is acetic acid;4-methylbenzoic acid.

Molecular Properties

Compound Nameacetic acid;4-methylbenzoic acid
PubChem CID68925030
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameacetic acid;4-methylbenzoic acid
SMILESCC(=O)O.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C2H4O2/c1-6-2-4-7(5-3-6)8(9)10;1-2(3)4/h2-5H,1H3,(H,9,10);1H3,(H,3,4)
InChIKeyZSZXGJBJNWVIKH-UHFFFAOYSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
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sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;terephthalic acid
CID 158530154
benzoic acid;4-methylbenzoic acid
CID 71272637
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
acetaldehyde;4-methylbenzoic acid
CID 88694515
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175
acetonitrile;4-methylbenzoic acid
CID 174694292
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-methylbenzoic acid?
The IUPAC name of acetic acid;4-methylbenzoic acid (CID 68925030) is acetic acid;4-methylbenzoic acid.
What is the SMILES notation for acetic acid;4-methylbenzoic acid?
The canonical SMILES for acetic acid;4-methylbenzoic acid is CC(=O)O.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of acetic acid;4-methylbenzoic acid?
The InChIKey is ZSZXGJBJNWVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2H4O2/c1-6-2-4-7(5-3-6)8(9)10;1-2(3)4/h2-5H,1H3,(H,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;4-methylbenzoic acid?
acetic acid;4-methylbenzoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-methylbenzoic acid is sourced from PubChem (CID 68925030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).