5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid

C31H50O2 — CID 54509422

IUPAC5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(C=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C31H50O2/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31(32)33)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30H,9-12,15-16,19-20,22H2,1-8H3,(H,32,33)
InChIKeyYIBHGEQZVSDETB-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.92
Rot. Bonds16

About 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid

5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid (PubChem CID 54509422) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid.

Molecular Properties

Compound Name5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
PubChem CID54509422
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(C=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C31H50O2/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31(32)33)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30H,9-12,15-16,19-20,22H2,1-8H3,(H,32,33)
InChIKeyYIBHGEQZVSDETB-UHFFFAOYSA-N
XLogP9.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid with MolForge

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Related Compounds

(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
CID 54543904
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
2-[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]butanedioic acid
CID 23216777
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996

Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid?
The IUPAC name of 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid (CID 54509422) is 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid.
What is the SMILES notation for 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid?
The canonical SMILES for 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid is CC(C)=CCCC(C)=CCCC(C)=CCC(C=C(C)CCC=C(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid?
The InChIKey is YIBHGEQZVSDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31(32)33)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30H,9-12,15-16,19-20,22H2,1-8H3,(H,32,33).
What are the key properties of 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid?
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid has a molecular weight of 454.74 g/mol, XLogP of 9.92, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid is sourced from PubChem (CID 54509422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).