(12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one

C21H37NO — CID 141060806

IUPAC(12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(N)CC
InChIInChI=1S/C21H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(22)4-2/h5-6,8-9,11-12,20H,3-4,7,10,13-19,22H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyPZCGQQGUZXRGOO-AGRJPVHOSA-N
MW319.53 g/mol
LogP5.88
Rot. Bonds15

About (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one

(12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one (PubChem CID 141060806) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one.

Molecular Properties

Compound Name(12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one
PubChem CID141060806
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name(12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(N)CC
InChIInChI=1S/C21H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(22)4-2/h5-6,8-9,11-12,20H,3-4,7,10,13-19,22H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyPZCGQQGUZXRGOO-AGRJPVHOSA-N
XLogP5.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.88
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'}

Analyze (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one with MolForge

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Related Compounds

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
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
CID 87067082
CID 87067082
octadec-15-enamide
CID 54276805
cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one?
The IUPAC name of (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one (CID 141060806) is (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one.
What is the SMILES notation for (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one?
The canonical SMILES for (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C(N)CC.
What is the InChIKey of (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one?
The InChIKey is PZCGQQGUZXRGOO-AGRJPVHOSA-N. The full InChI is InChI=1S/C21H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(22)4-2/h5-6,8-9,11-12,20H,3-4,7,10,13-19,22H2,1-2H3/b6-5-,9-8-,12-11-.
What are the key properties of (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one?
(12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one has a molecular weight of 319.53 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z,18Z)-3-aminohenicosa-12,15,18-trien-4-one is sourced from PubChem (CID 141060806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).