(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one

C26H37NO — CID 46862607

IUPAC(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCNCCc1ccccc1
InChIInChI=1S/C26H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)22-24-27-23-21-25-18-15-14-16-19-25/h3-4,6-7,9-10,12-16,18-19,27H,2,5,8,11,17,20-24H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKeyMYIWPLUHRJABDK-LTKCOYKYSA-N
MW379.59 g/mol
LogP6.36
Rot. Bonds16

About (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one

(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one (PubChem CID 46862607) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one.

Molecular Properties

Compound Name(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one
PubChem CID46862607
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCNCCc1ccccc1
InChIInChI=1S/C26H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)22-24-27-23-21-25-18-15-14-16-19-25/h3-4,6-7,9-10,12-16,18-19,27H,2,5,8,11,17,20-24H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKeyMYIWPLUHRJABDK-LTKCOYKYSA-N
XLogP6.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.36
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 (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one with MolForge

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Related Compounds

(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid;phenylmethanamine
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CID 155558936
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
3-(2-phenylethylamino)-N,N-dipropylpropanamide
CID 109024274
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
4-oxodec-7-enal
CID 3016242

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one?
The IUPAC name of (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one (CID 46862607) is (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one.
What is the SMILES notation for (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one?
The canonical SMILES for (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCNCCc1ccccc1.
What is the InChIKey of (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one?
The InChIKey is MYIWPLUHRJABDK-LTKCOYKYSA-N. The full InChI is InChI=1S/C26H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)22-24-27-23-21-25-18-15-14-16-19-25/h3-4,6-7,9-10,12-16,18-19,27H,2,5,8,11,17,20-24H2,1H3/b4-3-,7-6-,10-9-,13-12-.
What are the key properties of (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one?
(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one has a molecular weight of 379.59 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one is sourced from PubChem (CID 46862607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).