2-hydroxynonadecane-1,2,3-tricarboxylic acid

C22H40O7 — CID 12629

IUPAC2-hydroxynonadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHZLCGUXUOFWCCN-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.85
Rot. Bonds20

About 2-hydroxynonadecane-1,2,3-tricarboxylic acid

2-hydroxynonadecane-1,2,3-tricarboxylic acid (PubChem CID 12629) has the molecular formula C22H40O7 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-hydroxynonadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxynonadecane-1,2,3-tricarboxylic acid
PubChem CID12629
Molecular FormulaC22H40O7
Molecular Weight416.56 g/mol
Exact Mass416.28
IUPAC Name2-hydroxynonadecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyHZLCGUXUOFWCCN-UHFFFAOYSA-N
XLogP4.85
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Triisocetyl Citrate
CID 9876029
Trioctyldodecyl Citrate
CID 20643440
Isodecyl Citrate
CID 22287958
Triisostearyl Citrate
CID 25263528
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
CID 5460247
4,5-Dicarboxy-gamma-pentadecanolactone
CID 316426
Supiculisporic Acid
CID 73448
5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate
CID 193112
Trihexyldecyl Citrate
CID 91864449
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triisodecyl ester
CID 23434422
1,2,3-Heptadecanetricarboxylic acid, 2-hydroxy-
CID 12313491
3-Hydroxy-3-pentadecylpentanedioic acid
CID 44370337

Frequently Asked Questions

What is the IUPAC name of 2-hydroxynonadecane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxynonadecane-1,2,3-tricarboxylic acid (CID 12629) is 2-hydroxynonadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxynonadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxynonadecane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxynonadecane-1,2,3-tricarboxylic acid?
The InChIKey is HZLCGUXUOFWCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-hydroxynonadecane-1,2,3-tricarboxylic acid?
2-hydroxynonadecane-1,2,3-tricarboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 4.85, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxynonadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 12629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).