docosa-4,8,10,13,16-pentaenoic acid

C22H34O2 — CID 91036975

IUPACdocosa-4,8,10,13,16-pentaenoic acid
SMILESCCCCCC=CCC=CCC=CC=CCCC=CCCC(=O)O
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-15,18-19H,2-5,8,11,16-17,20-21H2,1H3,(H,23,24)
InChIKeyVLLSKTQOIZIKSS-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.77
Rot. Bonds15

About docosa-4,8,10,13,16-pentaenoic acid

docosa-4,8,10,13,16-pentaenoic acid (PubChem CID 91036975) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is docosa-4,8,10,13,16-pentaenoic acid.

Molecular Properties

Compound Namedocosa-4,8,10,13,16-pentaenoic acid
PubChem CID91036975
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Namedocosa-4,8,10,13,16-pentaenoic acid
SMILESCCCCCC=CCC=CCC=CC=CCCC=CCCC(=O)O
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-15,18-19H,2-5,8,11,16-17,20-21H2,1H3,(H,23,24)
InChIKeyVLLSKTQOIZIKSS-UHFFFAOYSA-N
XLogP6.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.77
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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Related Compounds

docosa-4,8,10,12,16-pentaenoic acid
CID 91288840
(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 5282848
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
(4E,7Z,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 122651983
(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
CID 125183201
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773
icosa-4,10,14-trienoic acid
CID 162425838
5-oxoicosa-8,11,13-trienoic acid
CID 54127161

Frequently Asked Questions

What is the IUPAC name of docosa-4,8,10,13,16-pentaenoic acid?
The IUPAC name of docosa-4,8,10,13,16-pentaenoic acid (CID 91036975) is docosa-4,8,10,13,16-pentaenoic acid.
What is the SMILES notation for docosa-4,8,10,13,16-pentaenoic acid?
The canonical SMILES for docosa-4,8,10,13,16-pentaenoic acid is CCCCCC=CCC=CCC=CC=CCCC=CCCC(=O)O.
What is the InChIKey of docosa-4,8,10,13,16-pentaenoic acid?
The InChIKey is VLLSKTQOIZIKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-15,18-19H,2-5,8,11,16-17,20-21H2,1H3,(H,23,24).
What are the key properties of docosa-4,8,10,13,16-pentaenoic acid?
docosa-4,8,10,13,16-pentaenoic acid has a molecular weight of 330.51 g/mol, XLogP of 6.77, 15 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-pentaenoic acid is sourced from PubChem (CID 91036975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).