(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid

C16H21F3O4 — CID 123293891

IUPAC(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
SMILESCC=C(/C(=C/C=C/CC=O)C(OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H21F3O4/c1-5-12(16(17,18)19)11(9-7-6-8-10-20)13(14(21)22)23-15(2,3)4/h5-7,9-10,13H,8H2,1-4H3,(H,21,22)/b7-6+,11-9-,12-5?
InChIKeyULLUBXRRNKQLMC-ACJZGBRMSA-N
MW334.33 g/mol
LogP3.83
Rot. Bonds7

About (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid

(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid (PubChem CID 123293891) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid.

Molecular Properties

Compound Name(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
PubChem CID123293891
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
SMILESCC=C(/C(=C/C=C/CC=O)C(OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H21F3O4/c1-5-12(16(17,18)19)11(9-7-6-8-10-20)13(14(21)22)23-15(2,3)4/h5-7,9-10,13H,8H2,1-4H3,(H,21,22)/b7-6+,11-9-,12-5?
InChIKeyULLUBXRRNKQLMC-ACJZGBRMSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
3-(1-Fluoroprop-1-en-2-yl)-8-hydroxy-5-methylidene-2-[(2-methylpropan-2-yl)oxy]octa-3,6-dienoic acid
CID 124033289
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
(4E,5Z,7E)-7-ethoxy-4-(fluoromethylidene)-2-(propoxymethoxy)deca-5,7-dienoic acid
CID 144351426
methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
CID 153176887
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
(3Z)-2-acetyloxy-3-(1-fluoroethenyl)hexa-3,5-dienoic acid
CID 156646685
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoic acid
CID 162726657
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829
Methyl 3-(4-cyclohexa-2,4-dien-1-yloxycyclohexa-1,5-dien-1-yl)-2-hydroxypropanoate
CID 89952552
3-But-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
CID 123197829
3-But-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
CID 123466077

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid?
The IUPAC name of (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid (CID 123293891) is (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid.
What is the SMILES notation for (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid?
The canonical SMILES for (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid is CC=C(/C(=C/C=C/CC=O)C(OC(C)(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid?
The InChIKey is ULLUBXRRNKQLMC-ACJZGBRMSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-5-12(16(17,18)19)11(9-7-6-8-10-20)13(14(21)22)23-15(2,3)4/h5-7,9-10,13H,8H2,1-4H3,(H,21,22)/b7-6+,11-9-,12-5?.
What are the key properties of (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid?
(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid has a molecular weight of 334.33 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid is sourced from PubChem (CID 123293891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).