acetaldehyde;benzoic acid

C9H10O3 — CID 142179743

IUPACacetaldehyde;benzoic acid
SMILESCC=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C2H4O/c8-7(9)6-4-2-1-3-5-6;1-2-3/h1-5H,(H,8,9);2H,1H3
InChIKeyJOMAVNZTOJCQIH-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.59
Rot. Bonds1

About acetaldehyde;benzoic acid

acetaldehyde;benzoic acid (PubChem CID 142179743) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is acetaldehyde;benzoic acid.

Molecular Properties

Compound Nameacetaldehyde;benzoic acid
PubChem CID142179743
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Nameacetaldehyde;benzoic acid
SMILESCC=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C2H4O/c8-7(9)6-4-2-1-3-5-6;1-2-3/h1-5H,(H,8,9);2H,1H3
InChIKeyJOMAVNZTOJCQIH-UHFFFAOYSA-N
XLogP1.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.59
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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benzoic acid;methanamine
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Lithium benzoate, 99%
CID 57451198
benzoic acid;λ2-plumbane
CID 174927932
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;benzoic acid?
The IUPAC name of acetaldehyde;benzoic acid (CID 142179743) is acetaldehyde;benzoic acid.
What is the SMILES notation for acetaldehyde;benzoic acid?
The canonical SMILES for acetaldehyde;benzoic acid is CC=O.O=C(O)c1ccccc1.
What is the InChIKey of acetaldehyde;benzoic acid?
The InChIKey is JOMAVNZTOJCQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H4O/c8-7(9)6-4-2-1-3-5-6;1-2-3/h1-5H,(H,8,9);2H,1H3.
What are the key properties of acetaldehyde;benzoic acid?
acetaldehyde;benzoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;benzoic acid is sourced from PubChem (CID 142179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).