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

C17H14O8 — CID 162069170

IUPAC4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H8O4.C8H6O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-4H,1H3,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyZAVPXGXYQKYTOB-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.47
Rot. Bonds4

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

4-methylbenzene-1,3-dicarboxylic acid;phthalic acid (PubChem CID 162069170) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
PubChem CID162069170
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H8O4.C8H6O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-4H,1H3,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyZAVPXGXYQKYTOB-UHFFFAOYSA-N
XLogP2.47
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
4-(2-methylbenzoyl)phthalic acid
CID 22362607
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
CID 162245848
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
5-benzamidooxycarbonyl-2-methylbenzoic acid
CID 174695759
4-methylbenzene-1,3-dicarboxylic acid;piperazine-1-carbaldehyde
CID 174755886
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid (CID 162069170) is 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid is Cc1ccc(C(=O)O)cc1C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid?
The InChIKey is ZAVPXGXYQKYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H6O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-4H,1H3,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid?
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid has a molecular weight of 346.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;phthalic acid is sourced from PubChem (CID 162069170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).