hentriacontane-1,19,26-tricarboxylic acid

C34H64O6 — CID 174861570

IUPAChentriacontane-1,19,26-tricarboxylic acid
SMILESCCCCCC(CCCCCCC(CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C34H64O6/c1-2-3-20-25-30(33(37)38)27-22-18-19-23-28-31(34(39)40)26-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-29-32(35)36/h30-31H,2-29H2,1H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyXIZBRBHEMUOMRS-UHFFFAOYSA-N
MW568.88 g/mol
LogP10.42
Rot. Bonds32

About hentriacontane-1,19,26-tricarboxylic acid

hentriacontane-1,19,26-tricarboxylic acid (PubChem CID 174861570) has the molecular formula C34H64O6 and a molecular weight of 568.88 g/mol. Its IUPAC name is hentriacontane-1,19,26-tricarboxylic acid.

Molecular Properties

Compound Namehentriacontane-1,19,26-tricarboxylic acid
PubChem CID174861570
Molecular FormulaC34H64O6
Molecular Weight568.88 g/mol
Exact Mass568.47
IUPAC Namehentriacontane-1,19,26-tricarboxylic acid
SMILESCCCCCC(CCCCCCC(CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C34H64O6/c1-2-3-20-25-30(33(37)38)27-22-18-19-23-28-31(34(39)40)26-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-29-32(35)36/h30-31H,2-29H2,1H3,(H,35,36)(H,37,38)(H,39,40)
InChIKeyXIZBRBHEMUOMRS-UHFFFAOYSA-N
XLogP10.42
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 510.42
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

dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-heptylpentanedioic acid
CID 18353896
2,5-dioctyldecanedioic acid
CID 57235020
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of hentriacontane-1,19,26-tricarboxylic acid?
The IUPAC name of hentriacontane-1,19,26-tricarboxylic acid (CID 174861570) is hentriacontane-1,19,26-tricarboxylic acid.
What is the SMILES notation for hentriacontane-1,19,26-tricarboxylic acid?
The canonical SMILES for hentriacontane-1,19,26-tricarboxylic acid is CCCCCC(CCCCCCC(CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of hentriacontane-1,19,26-tricarboxylic acid?
The InChIKey is XIZBRBHEMUOMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O6/c1-2-3-20-25-30(33(37)38)27-22-18-19-23-28-31(34(39)40)26-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-29-32(35)36/h30-31H,2-29H2,1H3,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of hentriacontane-1,19,26-tricarboxylic acid?
hentriacontane-1,19,26-tricarboxylic acid has a molecular weight of 568.88 g/mol, XLogP of 10.42, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontane-1,19,26-tricarboxylic acid is sourced from PubChem (CID 174861570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).