2-(2-aminoethyl)octadec-9-enoic acid

C20H39NO2 — CID 54507570

IUPAC2-(2-aminoethyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CCN)C(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-21)20(22)23/h9-10,19H,2-8,11-18,21H2,1H3,(H,22,23)
InChIKeyYGUPEIOJELOBHB-UHFFFAOYSA-N
MW325.54 g/mol
LogP5.68
Rot. Bonds17

About 2-(2-aminoethyl)octadec-9-enoic acid

2-(2-aminoethyl)octadec-9-enoic acid (PubChem CID 54507570) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-(2-aminoethyl)octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)octadec-9-enoic acid
PubChem CID54507570
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-(2-aminoethyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CCN)C(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-21)20(22)23/h9-10,19H,2-8,11-18,21H2,1H3,(H,22,23)
InChIKeyYGUPEIOJELOBHB-UHFFFAOYSA-N
XLogP5.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(2-aminoethyl)octadec-9-enoic acid?
The IUPAC name of 2-(2-aminoethyl)octadec-9-enoic acid (CID 54507570) is 2-(2-aminoethyl)octadec-9-enoic acid.
What is the SMILES notation for 2-(2-aminoethyl)octadec-9-enoic acid?
The canonical SMILES for 2-(2-aminoethyl)octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(CCN)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)octadec-9-enoic acid?
The InChIKey is YGUPEIOJELOBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-18-21)20(22)23/h9-10,19H,2-8,11-18,21H2,1H3,(H,22,23).
What are the key properties of 2-(2-aminoethyl)octadec-9-enoic acid?
2-(2-aminoethyl)octadec-9-enoic acid has a molecular weight of 325.54 g/mol, XLogP of 5.68, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)octadec-9-enoic acid is sourced from PubChem (CID 54507570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).