(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide

C21H40N2O2 — CID 135070978

IUPAC(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(O)CN
InChIInChI=1S/C21H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23-19-20(24)18-22/h6-7,9-10,20,24H,2-5,8,11-19,22H2,1H3,(H,23,25)/b7-6-,10-9-
InChIKeyLMQWWPFYXLJNQZ-HZJYTTRNSA-N
MW352.56 g/mol
LogP4.24
Rot. Bonds17

About (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide

(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide (PubChem CID 135070978) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
PubChem CID135070978
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(O)CN
InChIInChI=1S/C21H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23-19-20(24)18-22/h6-7,9-10,20,24H,2-5,8,11-19,22H2,1H3,(H,23,25)/b7-6-,10-9-
InChIKeyLMQWWPFYXLJNQZ-HZJYTTRNSA-N
XLogP4.24
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide with MolForge

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Related Compounds

N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
CID 54549112
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(3-amino-2-hydroxypropyl)docosa-4,7,10,13,16,19-hexaenamide
CID 118722772
N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
CID 54094491
N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
CID 57306980
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
(Z)-N-(aminomethyl)docos-13-enamide
CID 139970959
N-(2-hydroxy-2-phenylethyl)octadeca-9,12-dienamide
CID 74954423
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide
CID 172946526
(9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide
CID 6366313

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide (CID 135070978) is (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(O)CN.
What is the InChIKey of (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide?
The InChIKey is LMQWWPFYXLJNQZ-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)23-19-20(24)18-22/h6-7,9-10,20,24H,2-5,8,11-19,22H2,1H3,(H,23,25)/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide?
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide has a molecular weight of 352.56 g/mol, XLogP of 4.24, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide is sourced from PubChem (CID 135070978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).