2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid

C24H47NO5 — CID 6441715

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H32O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b7-6-,10-9-;
InChIKeyWXXOHSFUHUTFKS-NBTZWHCOSA-N
MW429.64 g/mol
LogP4.15
Rot. Bonds20

About 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid

2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 6441715) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID6441715
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H32O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b7-6-,10-9-;
InChIKeyWXXOHSFUHUTFKS-NBTZWHCOSA-N
XLogP4.15
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.15
H-Bond Donors ≤ 54
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-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid with MolForge

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Related Compounds

2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455046
N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 173189074
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
CID 173461101
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424
heptacosa-14,17-dienoic acid
CID 169276989
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 6441715) is 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is WXXOHSFUHUTFKS-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b7-6-,10-9-;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 429.64 g/mol, XLogP of 4.15, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 6441715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).