4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde

C11H10O6 — CID 174429054

IUPAC4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=CC=O
InChIInChI=1S/C9H8O4.C2H2O2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;3-1-2-4/h2-4H,1H3,(H,10,11)(H,12,13);1-2H
InChIKeyODZQZCXHZFLIMU-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.78
Rot. Bonds3

About 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde

4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde (PubChem CID 174429054) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
PubChem CID174429054
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=CC=O
InChIInChI=1S/C9H8O4.C2H2O2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;3-1-2-4/h2-4H,1H3,(H,10,11)(H,12,13);1-2H
InChIKeyODZQZCXHZFLIMU-UHFFFAOYSA-N
XLogP0.78
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde
CID 174755886
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
CID 162313209
CID 162313209
4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide
CID 174681004
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde (CID 174429054) is 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde is Cc1ccc(C(=O)O)cc1C(=O)O.O=CC=O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde?
The InChIKey is ODZQZCXHZFLIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C2H2O2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;3-1-2-4/h2-4H,1H3,(H,10,11)(H,12,13);1-2H.
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde?
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde has a molecular weight of 238.19 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde is sourced from PubChem (CID 174429054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).