tridecane-1,3,3-tricarboxylic acid

C16H28O6 — CID 154094669

IUPACtridecane-1,3,3-tricarboxylic acid
SMILESCCCCCCCCCCC(CCC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-11-16(14(19)20,15(21)22)12-10-13(17)18/h2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyWAAWXBBXVDERQP-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.54
Rot. Bonds14

About tridecane-1,3,3-tricarboxylic acid

tridecane-1,3,3-tricarboxylic acid (PubChem CID 154094669) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is tridecane-1,3,3-tricarboxylic acid.

Molecular Properties

Compound Nametridecane-1,3,3-tricarboxylic acid
PubChem CID154094669
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Nametridecane-1,3,3-tricarboxylic acid
SMILESCCCCCCCCCCC(CCC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-11-16(14(19)20,15(21)22)12-10-13(17)18/h2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyWAAWXBBXVDERQP-UHFFFAOYSA-N
XLogP3.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.54
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

nonadecane-1,3,3-tricarboxylic acid
CID 19100519
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
CID 167695436
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
4-butyl-4-methylundecanoic acid
CID 134441249
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
4,4-diaminododecanoic acid
CID 175505088
2,2-didecylheptanedioic acid
CID 123371306

Frequently Asked Questions

What is the IUPAC name of tridecane-1,3,3-tricarboxylic acid?
The IUPAC name of tridecane-1,3,3-tricarboxylic acid (CID 154094669) is tridecane-1,3,3-tricarboxylic acid.
What is the SMILES notation for tridecane-1,3,3-tricarboxylic acid?
The canonical SMILES for tridecane-1,3,3-tricarboxylic acid is CCCCCCCCCCC(CCC(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of tridecane-1,3,3-tricarboxylic acid?
The InChIKey is WAAWXBBXVDERQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-11-16(14(19)20,15(21)22)12-10-13(17)18/h2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of tridecane-1,3,3-tricarboxylic acid?
tridecane-1,3,3-tricarboxylic acid has a molecular weight of 316.39 g/mol, XLogP of 3.54, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-1,3,3-tricarboxylic acid is sourced from PubChem (CID 154094669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).