2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid

C21H25F3O6 — CID 143043804

IUPAC2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)OCC(O)COC1=CC=C(OCC(=O)O)CC(C)=C1
InChIInChI=1S/C21H25F3O6/c1-4-17(6-5-15(3)21(22,23)24)28-11-16(25)12-29-18-7-8-19(10-14(2)9-18)30-13-20(26)27/h4-9,16,25H,1,10-13H2,2-3H3,(H,26,27)/b15-5+,17-6+
InChIKeyPXJINYUZASNNTB-SYRYSZLJSA-N
MW430.42 g/mol
LogP4.18
Rot. Bonds11

About 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid

2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid (PubChem CID 143043804) has the molecular formula C21H25F3O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid
PubChem CID143043804
Molecular FormulaC21H25F3O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)OCC(O)COC1=CC=C(OCC(=O)O)CC(C)=C1
InChIInChI=1S/C21H25F3O6/c1-4-17(6-5-15(3)21(22,23)24)28-11-16(25)12-29-18-7-8-19(10-14(2)9-18)30-13-20(26)27/h4-9,16,25H,1,10-13H2,2-3H3,(H,26,27)/b15-5+,17-6+
InChIKeyPXJINYUZASNNTB-SYRYSZLJSA-N
XLogP4.18
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid with MolForge

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Related Compounds

8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
ethane;2-methoxy-5-(trifluoromethyl)cyclohepta-1,3,5-triene;methyl 2-[(3Z,5E)-5-(2-hydroxypropoxy)octa-1,3,5-trien-2-yl]oxyacetate
CID 143043821
ethyl (4Z)-2-hydroxy-3-methylidene-6-(trifluoromethoxy)hepta-4,6-dienoate
CID 144272205
2-[[(3Z,6S,7S,8E,12E)-7-methoxy-3-methyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 153538853
(6E)-5-methyl-6-[(2Z)-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethylidene]-3-(trifluoromethyl)-2,5-dihydropyran-2-carboxylic acid
CID 149196441
2-[(3Z)-4-[[(2E,4Z)-1-but-3-enoxyhexa-2,4-dien-3-yl]oxymethyl]-2-methylhexa-1,3,5-trien-3-yl]oxyacetic acid
CID 142024263
(2S,4E,6E,8Z)-2-ethoxy-7-[(Z,3Z)-3-ethylidenehex-4-enoxy]deca-4,6,8-trienoic acid
CID 142985181

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid (CID 143043804) is 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid is C=C/C(=C\C=C(/C)C(F)(F)F)OCC(O)COC1=CC=C(OCC(=O)O)CC(C)=C1.
What is the InChIKey of 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid?
The InChIKey is PXJINYUZASNNTB-SYRYSZLJSA-N. The full InChI is InChI=1S/C21H25F3O6/c1-4-17(6-5-15(3)21(22,23)24)28-11-16(25)12-29-18-7-8-19(10-14(2)9-18)30-13-20(26)27/h4-9,16,25H,1,10-13H2,2-3H3,(H,26,27)/b15-5+,17-6+.
What are the key properties of 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid?
2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid has a molecular weight of 430.42 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]oxypropoxy]-6-methylcyclohepta-1,3,5-trien-1-yl]oxyacetic acid is sourced from PubChem (CID 143043804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).