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

C19H25F3O5 — CID 90074525

IUPAC(2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid
SMILESCC1=CC2(CC(C)(C)C1(O)/C=C/C(=C\C(=O)O)C(F)(F)F)OC(C)C(C)O2
InChIInChI=1S/C19H25F3O5/c1-11-9-17(26-12(2)13(3)27-17)10-16(4,5)18(11,25)7-6-14(8-15(23)24)19(20,21)22/h6-9,12-13,25H,10H2,1-5H3,(H,23,24)/b7-6+,14-8+
InChIKeyBRYNOSUGANYCDW-MDVYSFJGSA-N
MW390.40 g/mol
LogP3.74
Rot. Bonds3

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

(2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid (PubChem CID 90074525) has the molecular formula C19H25F3O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid
PubChem CID90074525
Molecular FormulaC19H25F3O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name(2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid
SMILESCC1=CC2(CC(C)(C)C1(O)/C=C/C(=C\C(=O)O)C(F)(F)F)OC(C)C(C)O2
InChIInChI=1S/C19H25F3O5/c1-11-9-17(26-12(2)13(3)27-17)10-16(4,5)18(11,25)7-6-14(8-15(23)24)19(20,21)22/h6-9,12-13,25H,10H2,1-5H3,(H,23,24)/b7-6+,14-8+
InChIKeyBRYNOSUGANYCDW-MDVYSFJGSA-N
XLogP3.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.74
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'}

Analyze (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid (CID 90074525) is (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid is CC1=CC2(CC(C)(C)C1(O)/C=C/C(=C\C(=O)O)C(F)(F)F)OC(C)C(C)O2.
What is the InChIKey of (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid?
The InChIKey is BRYNOSUGANYCDW-MDVYSFJGSA-N. The full InChI is InChI=1S/C19H25F3O5/c1-11-9-17(26-12(2)13(3)27-17)10-16(4,5)18(11,25)7-6-14(8-15(23)24)19(20,21)22/h6-9,12-13,25H,10H2,1-5H3,(H,23,24)/b7-6+,14-8+.
What are the key properties of (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid?
(2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoic acid is sourced from PubChem (CID 90074525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).