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

C33H42O5 — CID 67785574

IUPAC4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOc1ccc(C2=CCC(C(=O)O)(c3ccccc3C(=O)OC(C)CCC)C=C2)cc1
InChIInChI=1S/C33H42O5/c1-4-6-7-8-9-12-24-37-28-18-16-26(17-19-28)27-20-22-33(23-21-27,32(35)36)30-15-11-10-14-29(30)31(34)38-25(3)13-5-2/h10-11,14-22,25H,4-9,12-13,23-24H2,1-3H3,(H,35,36)
InChIKeySHMITPHZFWKRNV-UHFFFAOYSA-N
MW518.69 g/mol
LogP8.14
Rot. Bonds15

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

4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67785574) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67785574
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCCCCOc1ccc(C2=CCC(C(=O)O)(c3ccccc3C(=O)OC(C)CCC)C=C2)cc1
InChIInChI=1S/C33H42O5/c1-4-6-7-8-9-12-24-37-28-18-16-26(17-19-28)27-20-22-33(23-21-27,32(35)36)30-15-11-10-14-29(30)31(34)38-25(3)13-5-2/h10-11,14-22,25H,4-9,12-13,23-24H2,1-3H3,(H,35,36)
InChIKeySHMITPHZFWKRNV-UHFFFAOYSA-N
XLogP8.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 58.14
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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Related Compounds

1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67789808
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
hexan-2-yl 2-[4-(4-tetradecoxyphenyl)benzoyl]oxybenzoate
CID 18950140
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67930145
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658

Frequently Asked Questions

What is the IUPAC name of 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 67785574) is 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid is CCCCCCCCOc1ccc(C2=CCC(C(=O)O)(c3ccccc3C(=O)OC(C)CCC)C=C2)cc1.
What is the InChIKey of 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SHMITPHZFWKRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5/c1-4-6-7-8-9-12-24-37-28-18-16-26(17-19-28)27-20-22-33(23-21-27,32(35)36)30-15-11-10-14-29(30)31(34)38-25(3)13-5-2/h10-11,14-22,25H,4-9,12-13,23-24H2,1-3H3,(H,35,36).
What are the key properties of 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid?
4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octoxyphenyl)-1-(2-pentan-2-yloxycarbonylphenyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67785574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).