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

C19H23F3O5 — CID 90074014

IUPAC(E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic 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/C19H23F3O5/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/h8-9,12-13,25H,10H2,1-5H3,(H,23,24)/b14-8+
InChIKeyUUQSMIBDVAXXFR-RIYZIHGNSA-N
MW388.38 g/mol
LogP3.19
Rot. Bonds1

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

(E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid (PubChem CID 90074014) has the molecular formula C19H23F3O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid
PubChem CID90074014
Molecular FormulaC19H23F3O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name(E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic 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/C19H23F3O5/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/h8-9,12-13,25H,10H2,1-5H3,(H,23,24)/b14-8+
InChIKeyUUQSMIBDVAXXFR-RIYZIHGNSA-N
XLogP3.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.19
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid?
The IUPAC name of (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid (CID 90074014) is (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid.
What is the SMILES notation for (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid?
The canonical SMILES for (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic 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 (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid?
The InChIKey is UUQSMIBDVAXXFR-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H23F3O5/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/h8-9,12-13,25H,10H2,1-5H3,(H,23,24)/b14-8+.
What are the key properties of (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid?
(E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid has a molecular weight of 388.38 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)pent-2-en-4-ynoic acid is sourced from PubChem (CID 90074014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).