(E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid

C22H38O7 — CID 10024805

IUPAC(E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C22H38O7/c23-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21(26)27)19(22(28)29)17-20(24)25/h23H,1-17H2,(H,24,25)(H,26,27)(H,28,29)/b19-18+
InChIKeyOGHMZBMHULTCAH-VHEBQXMUSA-N
MW414.54 g/mol
LogP4.77
Rot. Bonds20

About (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid

(E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid (PubChem CID 10024805) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid
PubChem CID10024805
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name(E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCO)C(=O)O
InChIInChI=1S/C22H38O7/c23-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21(26)27)19(22(28)29)17-20(24)25/h23H,1-17H2,(H,24,25)(H,26,27)(H,28,29)/b19-18+
InChIKeyOGHMZBMHULTCAH-VHEBQXMUSA-N
XLogP4.77
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid?
The IUPAC name of (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid (CID 10024805) is (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid is O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCO)C(=O)O.
What is the InChIKey of (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid?
The InChIKey is OGHMZBMHULTCAH-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H38O7/c23-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21(26)27)19(22(28)29)17-20(24)25/h23H,1-17H2,(H,24,25)(H,26,27)(H,28,29)/b19-18+.
What are the key properties of (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid?
(E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid has a molecular weight of 414.54 g/mol, XLogP of 4.77, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-19-hydroxynonadec-2-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10024805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).