docosa-4,8,10,13,16,19-hexaenoic acid

C22H32O2 — CID 91377842

IUPACdocosa-4,8,10,13,16,19-hexaenoic acid
SMILESCCC=CCC=CCC=CCC=CC=CCCC=CCCC(=O)O
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-15,18-19H,2,5,8,11,16-17,20-21H2,1H3,(H,23,24)
InChIKeyLPNNMICJXKHYTM-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.55
Rot. Bonds14

About docosa-4,8,10,13,16,19-hexaenoic acid

docosa-4,8,10,13,16,19-hexaenoic acid (PubChem CID 91377842) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is docosa-4,8,10,13,16,19-hexaenoic acid.

Molecular Properties

Compound Namedocosa-4,8,10,13,16,19-hexaenoic acid
PubChem CID91377842
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namedocosa-4,8,10,13,16,19-hexaenoic acid
SMILESCCC=CCC=CCC=CCC=CC=CCCC=CCCC(=O)O
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-15,18-19H,2,5,8,11,16-17,20-21H2,1H3,(H,23,24)
InChIKeyLPNNMICJXKHYTM-UHFFFAOYSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of docosa-4,8,10,13,16,19-hexaenoic acid?
The IUPAC name of docosa-4,8,10,13,16,19-hexaenoic acid (CID 91377842) is docosa-4,8,10,13,16,19-hexaenoic acid.
What is the SMILES notation for docosa-4,8,10,13,16,19-hexaenoic acid?
The canonical SMILES for docosa-4,8,10,13,16,19-hexaenoic acid is CCC=CCC=CCC=CCC=CC=CCCC=CCCC(=O)O.
What is the InChIKey of docosa-4,8,10,13,16,19-hexaenoic acid?
The InChIKey is LPNNMICJXKHYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-15,18-19H,2,5,8,11,16-17,20-21H2,1H3,(H,23,24).
What are the key properties of docosa-4,8,10,13,16,19-hexaenoic acid?
docosa-4,8,10,13,16,19-hexaenoic acid has a molecular weight of 328.50 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-4,8,10,13,16,19-hexaenoic acid is sourced from PubChem (CID 91377842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).