henicosane-1,11,21-tricarboxylic acid

C24H44O6 — CID 12632759

IUPAChenicosane-1,11,21-tricarboxylic acid
SMILESO=C(O)CCCCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H44O6/c25-22(26)19-15-11-7-3-1-5-9-13-17-21(24(29)30)18-14-10-6-2-4-8-12-16-20-23(27)28/h21H,1-20H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyDHZRUDXJDJVYTI-UHFFFAOYSA-N
MW428.61 g/mol
LogP6.66
Rot. Bonds23

About henicosane-1,11,21-tricarboxylic acid

henicosane-1,11,21-tricarboxylic acid (PubChem CID 12632759) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is henicosane-1,11,21-tricarboxylic acid.

Molecular Properties

Compound Namehenicosane-1,11,21-tricarboxylic acid
PubChem CID12632759
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Namehenicosane-1,11,21-tricarboxylic acid
SMILESO=C(O)CCCCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H44O6/c25-22(26)19-15-11-7-3-1-5-9-13-17-21(24(29)30)18-14-10-6-2-4-8-12-16-20-23(27)28/h21H,1-20H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyDHZRUDXJDJVYTI-UHFFFAOYSA-N
XLogP6.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.66
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

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2-octyltridecanedioic acid
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2-octylheptanedioic acid
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2-octyltetradecanedioic acid
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hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-ethylhexadecanedioic acid
CID 88785674

Frequently Asked Questions

What is the IUPAC name of henicosane-1,11,21-tricarboxylic acid?
The IUPAC name of henicosane-1,11,21-tricarboxylic acid (CID 12632759) is henicosane-1,11,21-tricarboxylic acid.
What is the SMILES notation for henicosane-1,11,21-tricarboxylic acid?
The canonical SMILES for henicosane-1,11,21-tricarboxylic acid is O=C(O)CCCCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of henicosane-1,11,21-tricarboxylic acid?
The InChIKey is DHZRUDXJDJVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c25-22(26)19-15-11-7-3-1-5-9-13-17-21(24(29)30)18-14-10-6-2-4-8-12-16-20-23(27)28/h21H,1-20H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of henicosane-1,11,21-tricarboxylic acid?
henicosane-1,11,21-tricarboxylic acid has a molecular weight of 428.61 g/mol, XLogP of 6.66, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicosane-1,11,21-tricarboxylic acid is sourced from PubChem (CID 12632759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).