acetaldehyde;4-methylbenzoic acid

C10H12O3 — CID 88694515

IUPACacetaldehyde;4-methylbenzoic acid
SMILESCC=O.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C2H4O/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3,(H,9,10);2H,1H3
InChIKeySQMPFBDONYVLBS-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.90
Rot. Bonds1

About acetaldehyde;4-methylbenzoic acid

acetaldehyde;4-methylbenzoic acid (PubChem CID 88694515) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is acetaldehyde;4-methylbenzoic acid.

Molecular Properties

Compound Nameacetaldehyde;4-methylbenzoic acid
PubChem CID88694515
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameacetaldehyde;4-methylbenzoic acid
SMILESCC=O.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C2H4O/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3,(H,9,10);2H,1H3
InChIKeySQMPFBDONYVLBS-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 71272637
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CID 174694292

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-methylbenzoic acid?
The IUPAC name of acetaldehyde;4-methylbenzoic acid (CID 88694515) is acetaldehyde;4-methylbenzoic acid.
What is the SMILES notation for acetaldehyde;4-methylbenzoic acid?
The canonical SMILES for acetaldehyde;4-methylbenzoic acid is CC=O.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of acetaldehyde;4-methylbenzoic acid?
The InChIKey is SQMPFBDONYVLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2H4O/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3,(H,9,10);2H,1H3.
What are the key properties of acetaldehyde;4-methylbenzoic acid?
acetaldehyde;4-methylbenzoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-methylbenzoic acid is sourced from PubChem (CID 88694515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).