icosane-1,3,7-tricarboxylic acid

C23H42O6 — CID 141268495

IUPACicosane-1,3,7-tricarboxylic acid
SMILESCCCCCCCCCCCCCC(CCCC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22(26)27)15-13-16-20(23(28)29)17-18-21(24)25/h19-20H,2-18H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyWERKUEVYEMVQGW-UHFFFAOYSA-N
MW414.58 g/mol
LogP6.12
Rot. Bonds21

About icosane-1,3,7-tricarboxylic acid

icosane-1,3,7-tricarboxylic acid (PubChem CID 141268495) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is icosane-1,3,7-tricarboxylic acid.

Molecular Properties

Compound Nameicosane-1,3,7-tricarboxylic acid
PubChem CID141268495
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Nameicosane-1,3,7-tricarboxylic acid
SMILESCCCCCCCCCCCCCC(CCCC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22(26)27)15-13-16-20(23(28)29)17-18-21(24)25/h19-20H,2-18H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyWERKUEVYEMVQGW-UHFFFAOYSA-N
XLogP6.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 56.12
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

2-heptylpentanedioic acid
CID 18353896
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-tetradecyloctadecanedioic acid
CID 57131280
2-decyldecanedioic acid
CID 154173290
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-pentyldodecanoic acid
CID 18521426

Frequently Asked Questions

What is the IUPAC name of icosane-1,3,7-tricarboxylic acid?
The IUPAC name of icosane-1,3,7-tricarboxylic acid (CID 141268495) is icosane-1,3,7-tricarboxylic acid.
What is the SMILES notation for icosane-1,3,7-tricarboxylic acid?
The canonical SMILES for icosane-1,3,7-tricarboxylic acid is CCCCCCCCCCCCCC(CCCC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of icosane-1,3,7-tricarboxylic acid?
The InChIKey is WERKUEVYEMVQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22(26)27)15-13-16-20(23(28)29)17-18-21(24)25/h19-20H,2-18H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of icosane-1,3,7-tricarboxylic acid?
icosane-1,3,7-tricarboxylic acid has a molecular weight of 414.58 g/mol, XLogP of 6.12, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosane-1,3,7-tricarboxylic acid is sourced from PubChem (CID 141268495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).