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

C36H48O5 — CID 67789808

IUPAC1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOc1ccc(C2=CCC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1
InChIInChI=1S/C36H48O5/c1-4-6-8-10-11-15-27-40-31-21-19-29(20-22-31)30-23-25-36(26-24-30,35(38)39)33-18-14-13-17-32(33)34(37)41-28(3)16-12-9-7-5-2/h13-14,17-25,28H,4-12,15-16,26-27H2,1-3H3,(H,38,39)
InChIKeyGKPUXMQGSJKIDG-UHFFFAOYSA-N
MW560.78 g/mol
LogP9.31
Rot. Bonds18

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

1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67789808) has the molecular formula C36H48O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67789808
Molecular FormulaC36H48O5
Molecular Weight560.78 g/mol
Exact Mass560.35
IUPAC Name1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOc1ccc(C2=CCC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1
InChIInChI=1S/C36H48O5/c1-4-6-8-10-11-15-27-40-31-21-19-29(20-22-31)30-23-25-36(26-24-30,35(38)39)33-18-14-13-17-32(33)34(37)41-28(3)16-12-9-7-5-2/h13-14,17-25,28H,4-12,15-16,26-27H2,1-3H3,(H,38,39)
InChIKeyGKPUXMQGSJKIDG-UHFFFAOYSA-N
XLogP9.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 67789808) is 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid is CCCCCCCCOc1ccc(C2=CCC(C(=O)O)(c3ccccc3C(=O)OC(C)CCCCCC)C=C2)cc1.
What is the InChIKey of 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GKPUXMQGSJKIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O5/c1-4-6-8-10-11-15-27-40-31-21-19-29(20-22-31)30-23-25-36(26-24-30,35(38)39)33-18-14-13-17-32(33)34(37)41-28(3)16-12-9-7-5-2/h13-14,17-25,28H,4-12,15-16,26-27H2,1-3H3,(H,38,39).
What are the key properties of 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 560.78 g/mol, XLogP of 9.31, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67789808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).