(E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid

C25H48N2O3 — CID 56842762

IUPAC(E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid
SMILESCCCCCCCCCCCCC/C=C/CC(CC(=O)NCCCN(C)C)C(=O)O
InChIInChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(25(29)30)22-24(28)26-20-18-21-27(2)3/h16-17,23H,4-15,18-22H2,1-3H3,(H,26,28)(H,29,30)/b17-16+
InChIKeyQAUSDVSVUVVUSM-WUKNDPDISA-N
MW424.67 g/mol
LogP5.79
Rot. Bonds21

About (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid

(E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid (PubChem CID 56842762) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid
PubChem CID56842762
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Name(E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid
SMILESCCCCCCCCCCCCC/C=C/CC(CC(=O)NCCCN(C)C)C(=O)O
InChIInChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(25(29)30)22-24(28)26-20-18-21-27(2)3/h16-17,23H,4-15,18-22H2,1-3H3,(H,26,28)(H,29,30)/b17-16+
InChIKeyQAUSDVSVUVVUSM-WUKNDPDISA-N
XLogP5.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid?
The IUPAC name of (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid (CID 56842762) is (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid.
What is the SMILES notation for (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid?
The canonical SMILES for (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid is CCCCCCCCCCCCC/C=C/CC(CC(=O)NCCCN(C)C)C(=O)O.
What is the InChIKey of (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid?
The InChIKey is QAUSDVSVUVVUSM-WUKNDPDISA-N. The full InChI is InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(25(29)30)22-24(28)26-20-18-21-27(2)3/h16-17,23H,4-15,18-22H2,1-3H3,(H,26,28)(H,29,30)/b17-16+.
What are the key properties of (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid?
(E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid has a molecular weight of 424.67 g/mol, XLogP of 5.79, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]octadec-4-enoic acid is sourced from PubChem (CID 56842762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).