triacontane-1,1,1-tricarboxylic acid

C33H62O6 — CID 141175641

IUPACtriacontane-1,1,1-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C33H62O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(30(34)35,31(36)37)32(38)39/h2-29H2,1H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyNYEOSCZCPQCCBJ-UHFFFAOYSA-N
MW554.85 g/mol
LogP10.17
Rot. Bonds31

About triacontane-1,1,1-tricarboxylic acid

triacontane-1,1,1-tricarboxylic acid (PubChem CID 141175641) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is triacontane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Nametriacontane-1,1,1-tricarboxylic acid
PubChem CID141175641
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Nametriacontane-1,1,1-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C33H62O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(30(34)35,31(36)37)32(38)39/h2-29H2,1H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyNYEOSCZCPQCCBJ-UHFFFAOYSA-N
XLogP10.17
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

octadecane-1,1,1-tricarboxylic acid
CID 57231234
pentane-1,1,1-tricarboxylic acid
CID 19386814
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779

Frequently Asked Questions

What is the IUPAC name of triacontane-1,1,1-tricarboxylic acid?
The IUPAC name of triacontane-1,1,1-tricarboxylic acid (CID 141175641) is triacontane-1,1,1-tricarboxylic acid.
What is the SMILES notation for triacontane-1,1,1-tricarboxylic acid?
The canonical SMILES for triacontane-1,1,1-tricarboxylic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of triacontane-1,1,1-tricarboxylic acid?
The InChIKey is NYEOSCZCPQCCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(30(34)35,31(36)37)32(38)39/h2-29H2,1H3,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of triacontane-1,1,1-tricarboxylic acid?
triacontane-1,1,1-tricarboxylic acid has a molecular weight of 554.85 g/mol, XLogP of 10.17, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triacontane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 141175641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).