(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid

C27H44O2 — CID 6438506

IUPAC(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)O
InChIInChI=1S/C27H44O2/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(28)29/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3,(H,28,29)/b23-13+,24-14+,25-18+,26-19+
InChIKeyBJHPHCBHTOHNEI-KDSGDVRDSA-N
MW400.65 g/mol
LogP8.72
Rot. Bonds15

About (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid

(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid (PubChem CID 6438506) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid.

Molecular Properties

Compound Name(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
PubChem CID6438506
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)O
InChIInChI=1S/C27H44O2/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(28)29/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3,(H,28,29)/b23-13+,24-14+,25-18+,26-19+
InChIKeyBJHPHCBHTOHNEI-KDSGDVRDSA-N
XLogP8.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.72
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'}

Analyze (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid with MolForge

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Related Compounds

Arachidonic Acid
CID 444899
Icosapent
CID 446284
Doconexent
CID 445580
Gamma-Linolenic acid
CID 5280933
Stearidonic Acid
CID 5312508
Eicosapentaenoic Acid
CID 5282847
cis-5-Dodecenoic acid
CID 5312378
Mead Acid
CID 5312531
Icosa-5,8,11,14-tetraenoic acid
CID 5312542
4,7,10,13,16,19-Docosahexaenoic acid
CID 5353594
Pinolenic acid
CID 5312495
7,7-Dimethyl-5,8-eicosadienoic acid
CID 5312331

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
The IUPAC name of (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid (CID 6438506) is (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid.
What is the SMILES notation for (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
The canonical SMILES for (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC(=O)O.
What is the InChIKey of (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
The InChIKey is BJHPHCBHTOHNEI-KDSGDVRDSA-N. The full InChI is InChI=1S/C27H44O2/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(28)29/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3,(H,28,29)/b23-13+,24-14+,25-18+,26-19+.
What are the key properties of (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid has a molecular weight of 400.65 g/mol, XLogP of 8.72, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid is sourced from PubChem (CID 6438506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).