1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid

C33H56O6 — CID 90093268

IUPAC1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
SMILESCCCCCCCCC1=CC(CCCCCCCC)(C(=O)O)C(CCCCCCCC)(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C33H56O6/c1-4-7-10-13-16-19-22-27-25-32(30(36)37,23-20-17-14-11-8-5-2)33(31(38)39,26-28(27)29(34)35)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyIPSBYBYHHVEXQM-UHFFFAOYSA-N
MW548.81 g/mol
LogP9.33
Rot. Bonds24

About 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid

1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid (PubChem CID 90093268) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
PubChem CID90093268
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Name1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
SMILESCCCCCCCCC1=CC(CCCCCCCC)(C(=O)O)C(CCCCCCCC)(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C33H56O6/c1-4-7-10-13-16-19-22-27-25-32(30(36)37,23-20-17-14-11-8-5-2)33(31(38)39,26-28(27)29(34)35)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyIPSBYBYHHVEXQM-UHFFFAOYSA-N
XLogP9.33
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 70398523
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
3,5-dihexylbenzoic acid
CID 141246135
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 151803066
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
3-hexylpyrrolidine-3-carboxylic acid
CID 63140617
3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 70149268
2-fluoro-4-nonylbenzoic acid
CID 57292315

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid (CID 90093268) is 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid is CCCCCCCCC1=CC(CCCCCCCC)(C(=O)O)C(CCCCCCCC)(C(=O)O)C=C1C(=O)O.
What is the InChIKey of 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is IPSBYBYHHVEXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O6/c1-4-7-10-13-16-19-22-27-25-32(30(36)37,23-20-17-14-11-8-5-2)33(31(38)39,26-28(27)29(34)35)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 548.81 g/mol, XLogP of 9.33, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 90093268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).