(2R,3S)-heptadecane-1,2,3-tricarboxylic acid

C20H36O6 — CID 138756220

IUPAC(2R,3S)-heptadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19(23)24)17(20(25)26)15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyYBZIIVKQVVKTTD-DLBZAZTESA-N
MW372.50 g/mol
LogP4.95
Rot. Bonds18

About (2R,3S)-heptadecane-1,2,3-tricarboxylic acid

(2R,3S)-heptadecane-1,2,3-tricarboxylic acid (PubChem CID 138756220) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (2R,3S)-heptadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-heptadecane-1,2,3-tricarboxylic acid
PubChem CID138756220
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(2R,3S)-heptadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C20H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19(23)24)17(20(25)26)15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyYBZIIVKQVVKTTD-DLBZAZTESA-N
XLogP4.95
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-heptadecane-1,2,3-tricarboxylic acid?
The IUPAC name of (2R,3S)-heptadecane-1,2,3-tricarboxylic acid (CID 138756220) is (2R,3S)-heptadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2R,3S)-heptadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2R,3S)-heptadecane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R,3S)-heptadecane-1,2,3-tricarboxylic acid?
The InChIKey is YBZIIVKQVVKTTD-DLBZAZTESA-N. The full InChI is InChI=1S/C20H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19(23)24)17(20(25)26)15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-heptadecane-1,2,3-tricarboxylic acid?
(2R,3S)-heptadecane-1,2,3-tricarboxylic acid has a molecular weight of 372.50 g/mol, XLogP of 4.95, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-heptadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 138756220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).