5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid

C43H76O6 — CID 70398523

IUPAC5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
SMILESCCCCCCCCCCCCC1=CC(CCCCCCCCCCC)(C(=O)O)C(CCCCCCCCCCC)(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C43H76O6/c1-4-7-10-13-16-19-20-23-26-29-32-37-35-42(40(46)47,33-30-27-24-21-17-14-11-8-5-2)43(41(48)49,36-38(37)39(44)45)34-31-28-25-22-18-15-12-9-6-3/h35-36H,4-34H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)
InChIKeyXCPQKYFUWAMDMO-UHFFFAOYSA-N
MW689.07 g/mol
LogP13.23
Rot. Bonds34

About 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid

5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid (PubChem CID 70398523) has the molecular formula C43H76O6 and a molecular weight of 689.07 g/mol. Its IUPAC name is 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
PubChem CID70398523
Molecular FormulaC43H76O6
Molecular Weight689.07 g/mol
Exact Mass688.56
IUPAC Name5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
SMILESCCCCCCCCCCCCC1=CC(CCCCCCCCCCC)(C(=O)O)C(CCCCCCCCCCC)(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C43H76O6/c1-4-7-10-13-16-19-20-23-26-29-32-37-35-42(40(46)47,33-30-27-24-21-17-14-11-8-5-2)43(41(48)49,36-38(37)39(44)45)34-31-28-25-22-18-15-12-9-6-3/h35-36H,4-34H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)
InChIKeyXCPQKYFUWAMDMO-UHFFFAOYSA-N
XLogP13.23
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.07
LogP ≤ 513.23
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

1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 90093268
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
3-hexylpyrrolidine-3-carboxylic acid
CID 63140617
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
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 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid (CID 70398523) is 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid is CCCCCCCCCCCCC1=CC(CCCCCCCCCCC)(C(=O)O)C(CCCCCCCCCCC)(C(=O)O)C=C1C(=O)O.
What is the InChIKey of 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is XCPQKYFUWAMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76O6/c1-4-7-10-13-16-19-20-23-26-29-32-37-35-42(40(46)47,33-30-27-24-21-17-14-11-8-5-2)43(41(48)49,36-38(37)39(44)45)34-31-28-25-22-18-15-12-9-6-3/h35-36H,4-34H2,1-3H3,(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid?
5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 689.07 g/mol, XLogP of 13.23, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 70398523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).