cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid

C16H22O4 — CID 67877311

IUPACcyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
SMILESC1CCCCC1.Cc1ccc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C10H10O4.C6H12/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14;1-2-4-6-5-3-1/h3-4H,1-2H3,(H,11,12)(H,13,14);1-6H2
InChIKeyCPXFJKQSQVLQEY-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.04
Rot. Bonds2

About cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid

cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 67877311) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID67877311
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namecyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
SMILESC1CCCCC1.Cc1ccc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C10H10O4.C6H12/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14;1-2-4-6-5-3-1/h3-4H,1-2H3,(H,11,12)(H,13,14);1-6H2
InChIKeyCPXFJKQSQVLQEY-UHFFFAOYSA-N
XLogP4.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromoacetyl)-2,6-dimethylbenzoic acid
CID 151623703
2,3-dimethylterephthalic acid
CID 158313107
2,4-dimethyl-3-(methylamino)benzoic acid
CID 144869616
3-hydroxy-4-methylphthalic acid
CID 139814560
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
1-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22993784
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 150528569
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254

Frequently Asked Questions

What is the IUPAC name of cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid (CID 67877311) is cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid is C1CCCCC1.Cc1ccc(C(=O)O)c(C)c1C(=O)O.
What is the InChIKey of cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is CPXFJKQSQVLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C6H12/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14;1-2-4-6-5-3-1/h3-4H,1-2H3,(H,11,12)(H,13,14);1-6H2.
What are the key properties of cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid?
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67877311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).