cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid

C17H22O4 — CID 174669255

IUPACcyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid
SMILESC1=CCCCC1.CCc1c(C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C11H12O4.C6H10/c1-3-8-6(2)4-7(10(12)13)5-9(8)11(14)15;1-2-4-6-5-3-1/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15);1-2H,3-6H2
InChIKeyCFWQEKWDYHNKQF-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.07
Rot. Bonds3

About cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid

cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174669255) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174669255
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namecyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid
SMILESC1=CCCCC1.CCc1c(C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C11H12O4.C6H10/c1-3-8-6(2)4-7(10(12)13)5-9(8)11(14)15;1-2-4-6-5-3-1/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15);1-2H,3-6H2
InChIKeyCFWQEKWDYHNKQF-UHFFFAOYSA-N
XLogP4.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150160399
4-(dibutylamino)-5-methylbenzene-1,3-dicarboxylic acid
CID 150941772
4-fluoro-5-methylbenzene-1,3-dicarboxylic acid
CID 151692716
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
4-propyl-5-sulfobenzene-1,3-dicarboxylic acid
CID 87457242
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
CID 176697364

Frequently Asked Questions

What is the IUPAC name of cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid (CID 174669255) is cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid is C1=CCCCC1.CCc1c(C)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is CFWQEKWDYHNKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C6H10/c1-3-8-6(2)4-7(10(12)13)5-9(8)11(14)15;1-2-4-6-5-3-1/h4-5H,3H2,1-2H3,(H,12,13)(H,14,15);1-2H,3-6H2.
What are the key properties of cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid?
cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;4-ethyl-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174669255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).