2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid

C26H37NO5 — CID 73067798

IUPAC2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)27-23(26(31)32)22-25(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,23H,2,5,8,11,14,17,20-22H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyRYVYHSGYYPTYKN-UHFFFAOYSA-N
MW443.58 g/mol
LogP5.51
Rot. Bonds18

About 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid

2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid (PubChem CID 73067798) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid
PubChem CID73067798
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)27-23(26(31)32)22-25(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,23H,2,5,8,11,14,17,20-22H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyRYVYHSGYYPTYKN-UHFFFAOYSA-N
XLogP5.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid?
The IUPAC name of 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid (CID 73067798) is 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid.
What is the SMILES notation for 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid?
The canonical SMILES for 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid?
The InChIKey is RYVYHSGYYPTYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)27-23(26(31)32)22-25(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,23H,2,5,8,11,14,17,20-22H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid?
2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid has a molecular weight of 443.58 g/mol, XLogP of 5.51, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docosa-4,7,10,13,16,19-hexaenoylamino)butanedioic acid is sourced from PubChem (CID 73067798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).