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

C27H44O2 — CID 58369785

IUPAC(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=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-IIRDTKHSSA-N
MW400.65 g/mol
LogP8.72
Rot. Bonds15

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

(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid (PubChem CID 58369785) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid.

Molecular Properties

Compound Name(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
PubChem CID58369785
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
SMILESCC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=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-IIRDTKHSSA-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'}

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Related Compounds

(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(5E,9E,13E,17E)-1,1,1-trifluoro-5,9,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-one
CID 10813531
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289

Frequently Asked Questions

What is the IUPAC name of (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
The IUPAC name of (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid (CID 58369785) is (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid.
What is the SMILES notation for (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
The canonical SMILES for (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid is CC(C)=CCC/C(C)=C/CCC(C)=CCC/C=C(\C)CCC=C(C)CCC(=O)O.
What is the InChIKey of (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
The InChIKey is BJHPHCBHTOHNEI-IIRDTKHSSA-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 (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid?
(8E,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 (8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid is sourced from PubChem (CID 58369785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).