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

C17H24O6 — CID 159472309

IUPAC4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C8H16O2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-3-4-5-6-7-8(9)10/h2-4H,1H3,(H,10,11)(H,12,13);2-7H2,1H3,(H,9,10)
InChIKeyLVYMZSQNWKSDNC-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.82
Rot. Bonds8

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

4-methylbenzene-1,3-dicarboxylic acid;octanoic acid (PubChem CID 159472309) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
PubChem CID159472309
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C8H16O2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-3-4-5-6-7-8(9)10/h2-4H,1H3,(H,10,11)(H,12,13);2-7H2,1H3,(H,9,10)
InChIKeyLVYMZSQNWKSDNC-UHFFFAOYSA-N
XLogP3.82
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;2-propylnonan-1-ol
CID 174463462
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
10-nonoxy-10-oxodecanoic acid;terephthalic acid
CID 174983486
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
CID 88657157
cobalt;octanoic acid;1,2-xylene
CID 175075701
2-heptadecylterephthalic acid
CID 19597057

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid (CID 159472309) is 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid is CCCCCCCC(=O)O.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid?
The InChIKey is LVYMZSQNWKSDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H16O2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-3-4-5-6-7-8(9)10/h2-4H,1H3,(H,10,11)(H,12,13);2-7H2,1H3,(H,9,10).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid?
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid has a molecular weight of 324.37 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;octanoic acid is sourced from PubChem (CID 159472309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).