nonadecane-1,3,3-tricarboxylic acid

C22H40O6 — CID 19100519

IUPACnonadecane-1,3,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22(20(25)26,21(27)28)18-16-19(23)24/h2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyBRWLZXSJRCDZOM-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.88
Rot. Bonds20

About nonadecane-1,3,3-tricarboxylic acid

nonadecane-1,3,3-tricarboxylic acid (PubChem CID 19100519) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is nonadecane-1,3,3-tricarboxylic acid.

Molecular Properties

Compound Namenonadecane-1,3,3-tricarboxylic acid
PubChem CID19100519
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Namenonadecane-1,3,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CCC(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22(20(25)26,21(27)28)18-16-19(23)24/h2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyBRWLZXSJRCDZOM-UHFFFAOYSA-N
XLogP5.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.88
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

tridecane-1,3,3-tricarboxylic acid
CID 154094669
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-dioctylnonanedioic acid
CID 19037211
4,4-diaminododecanoic acid
CID 175505088
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(tridecyl)dodecanedioic acid
CID 88920824

Frequently Asked Questions

What is the IUPAC name of nonadecane-1,3,3-tricarboxylic acid?
The IUPAC name of nonadecane-1,3,3-tricarboxylic acid (CID 19100519) is nonadecane-1,3,3-tricarboxylic acid.
What is the SMILES notation for nonadecane-1,3,3-tricarboxylic acid?
The canonical SMILES for nonadecane-1,3,3-tricarboxylic acid is CCCCCCCCCCCCCCCCC(CCC(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of nonadecane-1,3,3-tricarboxylic acid?
The InChIKey is BRWLZXSJRCDZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22(20(25)26,21(27)28)18-16-19(23)24/h2-18H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of nonadecane-1,3,3-tricarboxylic acid?
nonadecane-1,3,3-tricarboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.88, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecane-1,3,3-tricarboxylic acid is sourced from PubChem (CID 19100519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).