4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C37H48O6 — CID 67930145

IUPAC4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCC(=O)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1
InChIInChI=1S/C37H48O6/c1-4-6-8-10-11-13-19-34(38)43-31-22-20-29(21-23-31)30-24-26-37(27-25-30,36(40)41)33-18-15-14-17-32(33)35(39)42-28(3)16-12-9-7-5-2/h14-15,17-18,20-28,30H,4-13,16,19H2,1-3H3,(H,40,41)
InChIKeyRKILEVVBNJCMEM-UHFFFAOYSA-N
MW588.79 g/mol
LogP9.09
Rot. Bonds18

About 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67930145) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67930145
Molecular FormulaC37H48O6
Molecular Weight588.79 g/mol
Exact Mass588.35
IUPAC Name4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCCC(=O)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1
InChIInChI=1S/C37H48O6/c1-4-6-8-10-11-13-19-34(38)43-31-22-20-29(21-23-31)30-24-26-37(27-25-30,36(40)41)33-18-15-14-17-32(33)35(39)42-28(3)16-12-9-7-5-2/h14-15,17-18,20-28,30H,4-13,16,19H2,1-3H3,(H,40,41)
InChIKeyRKILEVVBNJCMEM-UHFFFAOYSA-N
XLogP9.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 67930145) is 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCCC(=O)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1.
What is the InChIKey of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is RKILEVVBNJCMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6/c1-4-6-8-10-11-13-19-34(38)43-31-22-20-29(21-23-31)30-24-26-37(27-25-30,36(40)41)33-18-15-14-17-32(33)35(39)42-28(3)16-12-9-7-5-2/h14-15,17-18,20-28,30H,4-13,16,19H2,1-3H3,(H,40,41).
What are the key properties of 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 588.79 g/mol, XLogP of 9.09, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67930145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).