4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid

C26H37NO5 — CID 123221679

IUPAC4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)32-26(31)23(27)21-22-24(28)29/h3-4,6-7,9-10,12-13,15-16,18-19,23H,2,5,8,11,14,17,20-22,27H2,1H3,(H,28,29)
InChIKeyJNTIHCOJUJXVHI-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.34
Rot. Bonds17

About 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid

4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid (PubChem CID 123221679) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid
PubChem CID123221679
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)32-26(31)23(27)21-22-24(28)29/h3-4,6-7,9-10,12-13,15-16,18-19,23H,2,5,8,11,14,17,20-22,27H2,1H3,(H,28,29)
InChIKeyJNTIHCOJUJXVHI-UHFFFAOYSA-N
XLogP5.34
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 140526962
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
8-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxyhexadecanoic acid
CID 138233746
methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 121274529
(4Z,7Z,10Z,13Z,16Z,19Z)-13,14-dihydroxydocosa-4,7,10,13,16,19-hexaenoic acid
CID 171730312
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid (CID 123221679) is 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid?
The InChIKey is JNTIHCOJUJXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)32-26(31)23(27)21-22-24(28)29/h3-4,6-7,9-10,12-13,15-16,18-19,23H,2,5,8,11,14,17,20-22,27H2,1H3,(H,28,29).
What are the key properties of 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid?
4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid has a molecular weight of 443.58 g/mol, XLogP of 5.34, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid is sourced from PubChem (CID 123221679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).