2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate

C21H39NO2 — CID 20833779

IUPAC2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)N
InChIInChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h7-8,10-11,20H,3-6,9,12-19,22H2,1-2H3/b8-7-,11-10-
InChIKeyTZKLETZQFBNKFN-NQLNTKRDSA-N
MW337.55 g/mol
LogP5.69
Rot. Bonds16

About 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate

2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 20833779) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID20833779
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)N
InChIInChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h7-8,10-11,20H,3-6,9,12-19,22H2,1-2H3/b8-7-,11-10-
InChIKeyTZKLETZQFBNKFN-NQLNTKRDSA-N
XLogP5.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
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 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 20833779) is 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)N.
What is the InChIKey of 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is TZKLETZQFBNKFN-NQLNTKRDSA-N. The full InChI is InChI=1S/C21H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h7-8,10-11,20H,3-6,9,12-19,22H2,1-2H3/b8-7-,11-10-.
What are the key properties of 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate?
2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 337.55 g/mol, XLogP of 5.69, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 20833779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).