2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate

C26H46N2O4 — CID 20836295

IUPAC2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCN(CCOC(C)=O)C(C)=O
InChIInChI=1S/C26H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)27-20-21-28(24(2)29)22-23-32-25(3)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H,27,31)/b9-8-,12-11-
InChIKeyKXHHGVXKLUUNOS-MURFETPASA-N
MW450.66 g/mol
LogP5.33
Rot. Bonds20

About 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate

2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate (PubChem CID 20836295) has the molecular formula C26H46N2O4 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate
PubChem CID20836295
Molecular FormulaC26H46N2O4
Molecular Weight450.66 g/mol
Exact Mass450.35
IUPAC Name2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCN(CCOC(C)=O)C(C)=O
InChIInChI=1S/C26H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)27-20-21-28(24(2)29)22-23-32-25(3)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H,27,31)/b9-8-,12-11-
InChIKeyKXHHGVXKLUUNOS-MURFETPASA-N
XLogP5.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate?
The IUPAC name of 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate (CID 20836295) is 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate.
What is the SMILES notation for 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate?
The canonical SMILES for 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCN(CCOC(C)=O)C(C)=O.
What is the InChIKey of 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate?
The InChIKey is KXHHGVXKLUUNOS-MURFETPASA-N. The full InChI is InChI=1S/C26H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)27-20-21-28(24(2)29)22-23-32-25(3)30/h8-9,11-12H,4-7,10,13-23H2,1-3H3,(H,27,31)/b9-8-,12-11-.
What are the key properties of 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate?
2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate has a molecular weight of 450.66 g/mol, XLogP of 5.33, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl acetate is sourced from PubChem (CID 20836295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).