phthalic acid;propanal

C11H12O5 — CID 160555514

IUPACphthalic acid;propanal
SMILESCCC=O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C3H6O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4/h1-4H,(H,9,10)(H,11,12);3H,2H2,1H3
InChIKeyQYQAYPULICTAMT-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.68
Rot. Bonds3

About phthalic acid;propanal

phthalic acid;propanal (PubChem CID 160555514) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is phthalic acid;propanal.

Molecular Properties

Compound Namephthalic acid;propanal
PubChem CID160555514
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namephthalic acid;propanal
SMILESCCC=O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C3H6O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4/h1-4H,(H,9,10)(H,11,12);3H,2H2,1H3
InChIKeyQYQAYPULICTAMT-UHFFFAOYSA-N
XLogP1.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;phthalic acid
CID 159829564
2-[(E)-pent-2-en-2-yl]benzoic acid
CID 168936583
butanal;2-carbamoylbenzoic acid
CID 174303013
methanediol;phthalic acid
CID 70525231
decane;phthalic acid
CID 158763790
diphenylmethanone;propanal
CID 159329764
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
butane;copper(1+);phthalic acid
CID 126743999
CID 174469049
CID 174469049
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443

Frequently Asked Questions

What is the IUPAC name of phthalic acid;propanal?
The IUPAC name of phthalic acid;propanal (CID 160555514) is phthalic acid;propanal.
What is the SMILES notation for phthalic acid;propanal?
The canonical SMILES for phthalic acid;propanal is CCC=O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;propanal?
The InChIKey is QYQAYPULICTAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C3H6O/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-3-4/h1-4H,(H,9,10)(H,11,12);3H,2H2,1H3.
What are the key properties of phthalic acid;propanal?
phthalic acid;propanal has a molecular weight of 224.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;propanal is sourced from PubChem (CID 160555514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).