(11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid

C23H39NO3 — CID 139609693

IUPAC(11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(NCCC)C(=O)O
InChIInChI=1S/C23H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)22(23(26)27)24-20-4-2/h5-6,8-9,11-12,22,24H,3-4,7,10,13-20H2,1-2H3,(H,26,27)/b6-5-,9-8-,12-11-
InChIKeyJZYMHPXGFOSYPC-AGRJPVHOSA-N
MW377.57 g/mol
LogP5.60
Rot. Bonds18

About (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid

(11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid (PubChem CID 139609693) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid.

Molecular Properties

Compound Name(11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid
PubChem CID139609693
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name(11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(NCCC)C(=O)O
InChIInChI=1S/C23H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)22(23(26)27)24-20-4-2/h5-6,8-9,11-12,22,24H,3-4,7,10,13-20H2,1-2H3,(H,26,27)/b6-5-,9-8-,12-11-
InChIKeyJZYMHPXGFOSYPC-AGRJPVHOSA-N
XLogP5.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid with MolForge

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Related Compounds

CID 87067082
CID 87067082
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263

Frequently Asked Questions

What is the IUPAC name of (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid?
The IUPAC name of (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid (CID 139609693) is (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid.
What is the SMILES notation for (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid?
The canonical SMILES for (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(NCCC)C(=O)O.
What is the InChIKey of (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid?
The InChIKey is JZYMHPXGFOSYPC-AGRJPVHOSA-N. The full InChI is InChI=1S/C23H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)22(23(26)27)24-20-4-2/h5-6,8-9,11-12,22,24H,3-4,7,10,13-20H2,1-2H3,(H,26,27)/b6-5-,9-8-,12-11-.
What are the key properties of (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid?
(11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid has a molecular weight of 377.57 g/mol, XLogP of 5.60, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z,17Z)-3-oxo-2-(propylamino)icosa-11,14,17-trienoic acid is sourced from PubChem (CID 139609693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).