(2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid

C21H27F3O5 — CID 90074325

IUPAC(2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1(O)/C=C/C(=C\C(=O)O)C1CC1)OC(C)C(C)O2
InChIInChI=1S/C21H27F3O5/c1-12-10-19(28-13(2)14(3)29-19)11-18(4,21(22,23)24)20(12,27)8-7-16(9-17(25)26)15-5-6-15/h7-10,13-15,27H,5-6,11H2,1-4H3,(H,25,26)/b8-7+,16-9+
InChIKeyAJILZKBFMXSMEG-BVQNTDGTSA-N
MW416.44 g/mol
LogP4.13
Rot. Bonds4

About (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid

(2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid (PubChem CID 90074325) has the molecular formula C21H27F3O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid
PubChem CID90074325
Molecular FormulaC21H27F3O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name(2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid
SMILESCC1=CC2(CC(C)(C(F)(F)F)C1(O)/C=C/C(=C\C(=O)O)C1CC1)OC(C)C(C)O2
InChIInChI=1S/C21H27F3O5/c1-12-10-19(28-13(2)14(3)29-19)11-18(4,21(22,23)24)20(12,27)8-7-16(9-17(25)26)15-5-6-15/h7-10,13-15,27H,5-6,11H2,1-4H3,(H,25,26)/b8-7+,16-9+
InChIKeyAJILZKBFMXSMEG-BVQNTDGTSA-N
XLogP4.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid (CID 90074325) is (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid is CC1=CC2(CC(C)(C(F)(F)F)C1(O)/C=C/C(=C\C(=O)O)C1CC1)OC(C)C(C)O2.
What is the InChIKey of (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid?
The InChIKey is AJILZKBFMXSMEG-BVQNTDGTSA-N. The full InChI is InChI=1S/C21H27F3O5/c1-12-10-19(28-13(2)14(3)29-19)11-18(4,21(22,23)24)20(12,27)8-7-16(9-17(25)26)15-5-6-15/h7-10,13-15,27H,5-6,11H2,1-4H3,(H,25,26)/b8-7+,16-9+.
What are the key properties of (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid?
(2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid has a molecular weight of 416.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-cyclopropyl-5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 90074325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).