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

C15H20O4 — CID 174566305

IUPACcyclohexane;4-methylbenzene-1,3-dicarboxylic acid
SMILESC1CCCCC1.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C6H12/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-4-6-5-3-1/h2-4H,1H3,(H,10,11)(H,12,13);1-6H2
InChIKeyOIMVGKRDTKMEGO-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.73
Rot. Bonds2

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

cyclohexane;4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174566305) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is cyclohexane;4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexane;4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174566305
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namecyclohexane;4-methylbenzene-1,3-dicarboxylic acid
SMILESC1CCCCC1.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H8O4.C6H12/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-4-6-5-3-1/h2-4H,1H3,(H,10,11)(H,12,13);1-6H2
InChIKeyOIMVGKRDTKMEGO-UHFFFAOYSA-N
XLogP3.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide
CID 174681004
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;piperazine-1-carbaldehyde
CID 174755886
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
CID 162313209
CID 162313209
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
2-ethylbicyclo[2.2.0]hexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174754206
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579

Frequently Asked Questions

What is the IUPAC name of cyclohexane;4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of cyclohexane;4-methylbenzene-1,3-dicarboxylic acid (CID 174566305) is cyclohexane;4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohexane;4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohexane;4-methylbenzene-1,3-dicarboxylic acid is C1CCCCC1.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of cyclohexane;4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is OIMVGKRDTKMEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C6H12/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-4-6-5-3-1/h2-4H,1H3,(H,10,11)(H,12,13);1-6H2.
What are the key properties of cyclohexane;4-methylbenzene-1,3-dicarboxylic acid?
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174566305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).