ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate

C23H39NO4 — CID 44592750

IUPACethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)NC(CO)C(=O)OCC
InChIInChI=1S/C23H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28-4-2/h11-12,14-15,17-18,21,25H,3-10,13,16,19-20H2,1-2H3,(H,24,26)/b12-11+,15-14+,18-17+
InChIKeyAMEUXOJZDMTOFV-KIXMHYHYSA-N
MW393.57 g/mol
LogP4.62
Rot. Bonds17

About ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate

ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate (PubChem CID 44592750) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate
PubChem CID44592750
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Nameethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)NC(CO)C(=O)OCC
InChIInChI=1S/C23H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28-4-2/h11-12,14-15,17-18,21,25H,3-10,13,16,19-20H2,1-2H3,(H,24,26)/b12-11+,15-14+,18-17+
InChIKeyAMEUXOJZDMTOFV-KIXMHYHYSA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate?
The IUPAC name of ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate (CID 44592750) is ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate is CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)NC(CO)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate?
The InChIKey is AMEUXOJZDMTOFV-KIXMHYHYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28-4-2/h11-12,14-15,17-18,21,25H,3-10,13,16,19-20H2,1-2H3,(H,24,26)/b12-11+,15-14+,18-17+.
What are the key properties of ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate?
ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate has a molecular weight of 393.57 g/mol, XLogP of 4.62, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoate is sourced from PubChem (CID 44592750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).