2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid

C24H35NO3 — CID 53442581

IUPAC2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCC(=O)O
InChIInChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28)
InChIKeyKXBXJDAVBNHVKW-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.67
Rot. Bonds16

About 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid

2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid (PubChem CID 53442581) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid.

Molecular Properties

Compound Name2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid
PubChem CID53442581
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCC(=O)O
InChIInChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28)
InChIKeyKXBXJDAVBNHVKW-UHFFFAOYSA-N
XLogP5.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid?
The IUPAC name of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid (CID 53442581) is 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid.
What is the SMILES notation for 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid?
The canonical SMILES for 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCC(=O)O.
What is the InChIKey of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid?
The InChIKey is KXBXJDAVBNHVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid?
2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid has a molecular weight of 385.55 g/mol, XLogP of 5.67, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docosa-2,4,6,8,10,12-hexaenoylamino)acetic acid is sourced from PubChem (CID 53442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).