2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid

C22H26F4O3 — CID 10765373

IUPAC2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C22H26F4O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-21-19(25)17(23)16(22(27)28)18(24)20(21)26/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,27,28)/b14-9+,15-11+
InChIKeySKPNCBAXCKJRNM-YFVJMOTDSA-N
MW414.44 g/mol
LogP6.74
Rot. Bonds10

About 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid

2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid (PubChem CID 10765373) has the molecular formula C22H26F4O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid
PubChem CID10765373
Molecular FormulaC22H26F4O3
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C22H26F4O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-21-19(25)17(23)16(22(27)28)18(24)20(21)26/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,27,28)/b14-9+,15-11+
InChIKeySKPNCBAXCKJRNM-YFVJMOTDSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate
CID 101088238
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol
CID 10738414
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
CID 12648855
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid (CID 10765373) is 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid?
The InChIKey is SKPNCBAXCKJRNM-YFVJMOTDSA-N. The full InChI is InChI=1S/C22H26F4O3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-21-19(25)17(23)16(22(27)28)18(24)20(21)26/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,27,28)/b14-9+,15-11+.
What are the key properties of 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid?
2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid has a molecular weight of 414.44 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid is sourced from PubChem (CID 10765373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).