N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid

C24H47NO2 — CID 173189285

IUPACN,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCN(CC)CC
InChIInChI=1S/C18H32O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7(5-2)6-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4-6H2,1-3H3/b7-6-,10-9-;
InChIKeyXWLWPDIXTAHRMU-NBTZWHCOSA-N
MW381.65 g/mol
LogP7.23
Rot. Bonds17

About N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid

N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 173189285) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID173189285
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC NameN,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCN(CC)CC
InChIInChI=1S/C18H32O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7(5-2)6-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4-6H2,1-3H3/b7-6-,10-9-;
InChIKeyXWLWPDIXTAHRMU-NBTZWHCOSA-N
XLogP7.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.23
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

N,N-diethylethanamine;icosa-5,8,11,14-tetraenoic acid
CID 173189237
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 173189285) is N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is XWLWPDIXTAHRMU-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7(5-2)6-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4-6H2,1-3H3/b7-6-,10-9-;.
What are the key properties of N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid?
N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 381.65 g/mol, XLogP of 7.23, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 173189285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).