2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane

C45H80N2O5 — CID 158737731

IUPAC2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane
SMILESC.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.NCCO
InChIInChI=1S/C22H37NO2.C20H32O2.C2H7NO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3-1-2-4;/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25);6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);4H,1-3H2;1H4/b2*7-6-,10-9-,13-12-,16-15-;;
InChIKeyILWUJDYHPXDVEF-JTRJNSIESA-N
MW729.14 g/mol
LogP11.03
Rot. Bonds31

About 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane

2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane (PubChem CID 158737731) has the molecular formula C45H80N2O5 and a molecular weight of 729.14 g/mol. Its IUPAC name is 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane.

Molecular Properties

Compound Name2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane
PubChem CID158737731
Molecular FormulaC45H80N2O5
Molecular Weight729.14 g/mol
Exact Mass728.61
IUPAC Name2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane
SMILESC.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.NCCO
InChIInChI=1S/C22H37NO2.C20H32O2.C2H7NO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3-1-2-4;/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25);6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);4H,1-3H2;1H4/b2*7-6-,10-9-,13-12-,16-15-;;
InChIKeyILWUJDYHPXDVEF-JTRJNSIESA-N
XLogP11.03
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.14
LogP ≤ 511.03
H-Bond Donors ≤ 55
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 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane with MolForge

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Related Compounds

(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)henicosa-5,8,11,14-tetraenamide
CID 5283459
N-(2-hydroxyethyl)icosa-5,8,11-trienamide
CID 4029
4-[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]butanoic acid
CID 44634744
N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide
CID 2186
(13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide
CID 155521217
N-(2-aminoethyl)hexadecanamide;(Z)-docos-13-enoic acid
CID 174758491
(5Z,9Z)-N-(2-hydroxyethyl)icosa-5,9-dienamide
CID 171390761
tris(2-aminoethanol);(Z)-octadec-9-enoic acid
CID 158956613
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane?
The IUPAC name of 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane (CID 158737731) is 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane.
What is the SMILES notation for 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane?
The canonical SMILES for 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane is C.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.NCCO.
What is the InChIKey of 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane?
The InChIKey is ILWUJDYHPXDVEF-JTRJNSIESA-N. The full InChI is InChI=1S/C22H37NO2.C20H32O2.C2H7NO.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3-1-2-4;/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25);6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);4H,1-3H2;1H4/b2*7-6-,10-9-,13-12-,16-15-;;.
What are the key properties of 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane?
2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane has a molecular weight of 729.14 g/mol, XLogP of 11.03, 31 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;methane is sourced from PubChem (CID 158737731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).