oxaldehydic acid;1,3-xylene

C10H12O3 — CID 175563573

IUPACoxaldehydic acid;1,3-xylene
SMILESCc1cccc(C)c1.O=CC(=O)O
InChIInChI=1S/C8H10.C2H2O3/c1-7-4-3-5-8(2)6-7;3-1-2(4)5/h3-6H,1-2H3;1H,(H,4,5)
InChIKeyGAICYLLHXSPPLS-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.57
Rot. Bonds1

About oxaldehydic acid;1,3-xylene

oxaldehydic acid;1,3-xylene (PubChem CID 175563573) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is oxaldehydic acid;1,3-xylene.

Molecular Properties

Compound Nameoxaldehydic acid;1,3-xylene
PubChem CID175563573
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameoxaldehydic acid;1,3-xylene
SMILESCc1cccc(C)c1.O=CC(=O)O
InChIInChI=1S/C8H10.C2H2O3/c1-7-4-3-5-8(2)6-7;3-1-2(4)5/h3-6H,1-2H3;1H,(H,4,5)
InChIKeyGAICYLLHXSPPLS-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;azane;1,3-xylene
CID 21426934
formic acid;1,3-xylene;hydrochloride
CID 143757587
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
ethane;methanol;1,3-xylene
CID 156743127
N,N-dimethylformamide;1,3-xylene
CID 175545564
phosphane;tris(1,3-xylene)
CID 67351774
uranium;1,3-xylene
CID 142096795
argon;1,3-xylene
CID 161468194
ethane;1,3-xylene
CID 54570178
sulfuric acid;1,3-xylene
CID 70361760
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849

Frequently Asked Questions

What is the IUPAC name of oxaldehydic acid;1,3-xylene?
The IUPAC name of oxaldehydic acid;1,3-xylene (CID 175563573) is oxaldehydic acid;1,3-xylene.
What is the SMILES notation for oxaldehydic acid;1,3-xylene?
The canonical SMILES for oxaldehydic acid;1,3-xylene is Cc1cccc(C)c1.O=CC(=O)O.
What is the InChIKey of oxaldehydic acid;1,3-xylene?
The InChIKey is GAICYLLHXSPPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C2H2O3/c1-7-4-3-5-8(2)6-7;3-1-2(4)5/h3-6H,1-2H3;1H,(H,4,5).
What are the key properties of oxaldehydic acid;1,3-xylene?
oxaldehydic acid;1,3-xylene has a molecular weight of 180.20 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydic acid;1,3-xylene is sourced from PubChem (CID 175563573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).