4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid

C21H32O6 — CID 133064243

IUPAC4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid
SMILESCCCCCCCCCCCCC1(C(=O)O)C=CC(C(=O)O)=C(C(=O)O)C1
InChIInChI=1S/C21H32O6/c1-2-3-4-5-6-7-8-9-10-11-13-21(20(26)27)14-12-16(18(22)23)17(15-21)19(24)25/h12,14H,2-11,13,15H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyXQVBQOLUSWZSPD-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.79
Rot. Bonds14

About 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid

4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid (PubChem CID 133064243) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid
PubChem CID133064243
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid
SMILESCCCCCCCCCCCCC1(C(=O)O)C=CC(C(=O)O)=C(C(=O)O)C1
InChIInChI=1S/C21H32O6/c1-2-3-4-5-6-7-8-9-10-11-13-21(20(26)27)14-12-16(18(22)23)17(15-21)19(24)25/h12,14H,2-11,13,15H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyXQVBQOLUSWZSPD-UHFFFAOYSA-N
XLogP4.79
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid (CID 133064243) is 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid is CCCCCCCCCCCCC1(C(=O)O)C=CC(C(=O)O)=C(C(=O)O)C1.
What is the InChIKey of 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is XQVBQOLUSWZSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-3-4-5-6-7-8-9-10-11-13-21(20(26)27)14-12-16(18(22)23)17(15-21)19(24)25/h12,14H,2-11,13,15H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid?
4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylcyclohexa-1,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 133064243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).