oxaldehydoyl benzoate

C9H6O4 — CID 54378501

IUPACoxaldehydoyl benzoate
SMILESO=CC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C9H6O4/c10-6-8(11)13-9(12)7-4-2-1-3-5-7/h1-6H
InChIKeyUYGNUCKDJPZDPL-UHFFFAOYSA-N
MW178.14 g/mol
LogP0.57
Rot. Bonds2

About oxaldehydoyl benzoate

oxaldehydoyl benzoate (PubChem CID 54378501) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is oxaldehydoyl benzoate.

Molecular Properties

Compound Nameoxaldehydoyl benzoate
PubChem CID54378501
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Nameoxaldehydoyl benzoate
SMILESO=CC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C9H6O4/c10-6-8(11)13-9(12)7-4-2-1-3-5-7/h1-6H
InChIKeyUYGNUCKDJPZDPL-UHFFFAOYSA-N
XLogP0.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-but-2-enoyl] benzoate
CID 87397529
benzaldehyde;benzoyl benzoate
CID 160747482
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
benzoyl benzoate;benzoyl chloride
CID 157050310
1-oxopent-2-en-3-yl benzoate
CID 175289286
4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
CID 57263438
benzoyloxycarbonylperoxyperoxycarbonyl benzoate
CID 54252769
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251

Frequently Asked Questions

What is the IUPAC name of oxaldehydoyl benzoate?
The IUPAC name of oxaldehydoyl benzoate (CID 54378501) is oxaldehydoyl benzoate.
What is the SMILES notation for oxaldehydoyl benzoate?
The canonical SMILES for oxaldehydoyl benzoate is O=CC(=O)OC(=O)c1ccccc1.
What is the InChIKey of oxaldehydoyl benzoate?
The InChIKey is UYGNUCKDJPZDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-6-8(11)13-9(12)7-4-2-1-3-5-7/h1-6H.
What are the key properties of oxaldehydoyl benzoate?
oxaldehydoyl benzoate has a molecular weight of 178.14 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydoyl benzoate is sourced from PubChem (CID 54378501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).