terephthalaldehyde

C8H6O2 — CID 12173

IUPACterephthalaldehyde
SMILESO=Cc1ccc(C=O)cc1
InChIInChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
InChIKeyKUCOHFSKRZZVRO-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.31
Rot. Bonds2

About terephthalaldehyde

terephthalaldehyde (PubChem CID 12173) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is terephthalaldehyde.

Molecular Properties

Compound Nameterephthalaldehyde
PubChem CID12173
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Nameterephthalaldehyde
SMILESO=Cc1ccc(C=O)cc1
InChIInChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
InChIKeyKUCOHFSKRZZVRO-UHFFFAOYSA-N
XLogP1.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze terephthalaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzaldehyde
CID 240
Phthalaldehyde
CID 4807
Phenylacetaldehyde
CID 998
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
2-Benzylideneheptanal
CID 1712058
Benzenepropanal
CID 7707
2-Methylbenzaldehyde
CID 10722
1-Phenyl-1,2-propanedione
CID 11363
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326
Benzoylacetone
CID 7166

Frequently Asked Questions

What is the IUPAC name of terephthalaldehyde?
The IUPAC name of terephthalaldehyde (CID 12173) is terephthalaldehyde.
What is the SMILES notation for terephthalaldehyde?
The canonical SMILES for terephthalaldehyde is O=Cc1ccc(C=O)cc1.
What is the InChIKey of terephthalaldehyde?
The InChIKey is KUCOHFSKRZZVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H.
What are the key properties of terephthalaldehyde?
terephthalaldehyde has a molecular weight of 134.13 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for terephthalaldehyde is sourced from PubChem (CID 12173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).