4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid

C24H32F2O3 — CID 67865787

IUPAC4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCCCc1ccccc1C1(OC(F)F)C=CC(C(=O)O)C=C1
InChIInChI=1S/C24H32F2O3/c1-2-3-4-5-6-7-8-9-12-19-13-10-11-14-21(19)24(29-23(25)26)17-15-20(16-18-24)22(27)28/h10-11,13-18,20,23H,2-9,12H2,1H3,(H,27,28)
InChIKeyJIRILJYFHYJHMH-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.63
Rot. Bonds13

About 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid

4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67865787) has the molecular formula C24H32F2O3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67865787
Molecular FormulaC24H32F2O3
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCCCc1ccccc1C1(OC(F)F)C=CC(C(=O)O)C=C1
InChIInChI=1S/C24H32F2O3/c1-2-3-4-5-6-7-8-9-12-19-13-10-11-14-21(19)24(29-23(25)26)17-15-20(16-18-24)22(27)28/h10-11,13-18,20,23H,2-9,12H2,1H3,(H,27,28)
InChIKeyJIRILJYFHYJHMH-UHFFFAOYSA-N
XLogP6.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 137367516
4-(difluoromethoxy)-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67866106
4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 137367486
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225
4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70298168
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 22307876
4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
CID 23171707
carbonic acid;bis(2-nonylphenol)
CID 69221300
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70502512
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid (CID 67865787) is 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCCCc1ccccc1C1(OC(F)F)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is JIRILJYFHYJHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O3/c1-2-3-4-5-6-7-8-9-12-19-13-10-11-14-21(19)24(29-23(25)26)17-15-20(16-18-24)22(27)28/h10-11,13-18,20,23H,2-9,12H2,1H3,(H,27,28).
What are the key properties of 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid?
4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67865787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).