N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide

C26H43NO2 — CID 123334513

IUPACN-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)NCC
InChIInChI=1S/C26H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25(5-2)26(28)27-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3,(H,27,28)
InChIKeyGIHHUPPAJNZRIU-UHFFFAOYSA-N
MW401.64 g/mol
LogP6.84
Rot. Bonds18

About N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide

N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide (PubChem CID 123334513) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide.

Molecular Properties

Compound NameN-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide
PubChem CID123334513
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC NameN-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)NCC
InChIInChI=1S/C26H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25(5-2)26(28)27-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3,(H,27,28)
InChIKeyGIHHUPPAJNZRIU-UHFFFAOYSA-N
XLogP6.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
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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Related Compounds

(5Z,8Z,11Z,14Z)-N-[(oxolan-2-yl)methyl]icosa-5,8,11,14-tetraenamide
CID 10221835
(S,5Z,8Z,11Z,14Z)-N-((tetrahydrofuran-2-yl)methyl)icosa-5,8,11,14-tetraenamide
CID 23625080
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-methoxyethyl)docosa-4,7,10,13,16,19-hexaenamide
CID 90071169
(R,5Z,8Z,11Z,14Z)-N-((tetrahydrofuran-2-yl)methyl)icosa-5,8,11,14-tetraenamide
CID 23625079
3-Methoxy-1,3,4,7,8,9-hexahydro-2h-azonin-2-one
CID 129826253
N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-2-methoxyacetamide
CID 9885294
N-icosa-5,8,11,14-tetraenyl-2-methoxyacetamide
CID 54380110
(9Z)-15-propyl-1-oxa-4-azacyclopentadec-9-en-5-one
CID 71108718
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-methoxyethoxy)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 71510532
15-Propyl-1-oxa-4-azacyclopentadec-9-en-5-one
CID 78011016
N-[2-(2-methoxyethoxy)ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 78092290
tert-butyl (2-(2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaen-1-yloxy)butanamido)ethyl)carbamate
CID 86676977

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide?
The IUPAC name of N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide (CID 123334513) is N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide.
What is the SMILES notation for N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide?
The canonical SMILES for N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide is CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)NCC.
What is the InChIKey of N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide?
The InChIKey is GIHHUPPAJNZRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25(5-2)26(28)27-6-3/h7-8,10-11,13-14,16-17,19-20,25H,4-6,9,12,15,18,21-24H2,1-3H3,(H,27,28).
What are the key properties of N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide?
N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide has a molecular weight of 401.64 g/mol, XLogP of 6.84, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanamide is sourced from PubChem (CID 123334513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).