(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide

C27H48N2O5 — CID 171841485

IUPAC(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOCCOCCOCCC(N)=O
InChIInChI=1S/C27H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)29-19-21-33-23-25-34-24-22-32-20-18-26(28)30/h6-7,9-10,12-13H,2-5,8,11,14-25H2,1H3,(H2,28,30)(H,29,31)/b7-6-,10-9-,13-12-
InChIKeyLKRNRUQCMUACSU-QNEBEIHSSA-N
MW480.69 g/mol
LogP4.62
Rot. Bonds25

About (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide

(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide (PubChem CID 171841485) has the molecular formula C27H48N2O5 and a molecular weight of 480.69 g/mol. Its IUPAC name is (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide.

Molecular Properties

Compound Name(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide
PubChem CID171841485
Molecular FormulaC27H48N2O5
Molecular Weight480.69 g/mol
Exact Mass480.36
IUPAC Name(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOCCOCCOCCC(N)=O
InChIInChI=1S/C27H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)29-19-21-33-23-25-34-24-22-32-20-18-26(28)30/h6-7,9-10,12-13H,2-5,8,11,14-25H2,1H3,(H2,28,30)(H,29,31)/b7-6-,10-9-,13-12-
InChIKeyLKRNRUQCMUACSU-QNEBEIHSSA-N
XLogP4.62
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide with MolForge

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Related Compounds

(Z)-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
CID 102485842
hexadecanamide;(9Z,12Z,15Z)-N-pentyloctadeca-9,12,15-trienamide
CID 156747342
N-hexylhexadecanamide;(Z)-tetradec-9-enamide
CID 156747366
(Z)-N-hexyltetradec-9-enamide;tetradecanamide
CID 156747401
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 169032320
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 171841642
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171841503
N-[2-(2-aminooxyethoxy)ethyl]octadecanamide
CID 87339139
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide
CID 2186
(13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide
CID 155521217
N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide?
The IUPAC name of (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide (CID 171841485) is (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide.
What is the SMILES notation for (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide?
The canonical SMILES for (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOCCOCCOCCC(N)=O.
What is the InChIKey of (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide?
The InChIKey is LKRNRUQCMUACSU-QNEBEIHSSA-N. The full InChI is InChI=1S/C27H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)29-19-21-33-23-25-34-24-22-32-20-18-26(28)30/h6-7,9-10,12-13H,2-5,8,11,14-25H2,1H3,(H2,28,30)(H,29,31)/b7-6-,10-9-,13-12-.
What are the key properties of (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide?
(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide has a molecular weight of 480.69 g/mol, XLogP of 4.62, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide is sourced from PubChem (CID 171841485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).