4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C16H18O3 — CID 22307876

IUPAC4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCOC1(c2ccccc2C)C=CC(C(=O)O)C=C1
InChIInChI=1S/C16H18O3/c1-3-19-16(14-7-5-4-6-12(14)2)10-8-13(9-11-16)15(17)18/h4-11,13H,3H2,1-2H3,(H,17,18)
InChIKeyLONOZGPDTJKXBF-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.05
Rot. Bonds4

About 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 22307876) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID22307876
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCOC1(c2ccccc2C)C=CC(C(=O)O)C=C1
InChIInChI=1S/C16H18O3/c1-3-19-16(14-7-5-4-6-12(14)2)10-8-13(9-11-16)15(17)18/h4-11,13H,3H2,1-2H3,(H,17,18)
InChIKeyLONOZGPDTJKXBF-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67866106
1-(2-aminophenyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 67746435
4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
CID 23171707
4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 137367516
4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70301247
[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate
CID 174180437
(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19779984
1-(9-ethoxy-1-methylfluoren-9-yl)butan-1-one
CID 160541929
2-[1-(2-methylphenyl)cyclobutyl]acetic acid
CID 83687028
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70502512
1-(2-methylphenyl)-3-propylcyclobutane-1-carboxylic acid
CID 65013569
2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylic acid
CID 83483787

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 22307876) is 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is CCOC1(c2ccccc2C)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is LONOZGPDTJKXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-19-16(14-7-5-4-6-12(14)2)10-8-13(9-11-16)15(17)18/h4-11,13H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 22307876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).