ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate

C19H27F3O5 — CID 70914296

IUPACethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate
SMILESCCOC(=O)/C=C(/C(F)(F)F)C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2
InChIInChI=1S/C19H27F3O5/c1-7-25-15(23)8-14(19(20,21)22)18(24)11(2)9-17(10-16(18,5)6)26-12(3)13(4)27-17/h8-9,12-13,24H,7,10H2,1-6H3/b14-8-
InChIKeyDTHLGOQATRVQSI-ZSOIEALJSA-N
MW392.41 g/mol
LogP3.67
Rot. Bonds3

About ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate (PubChem CID 70914296) has the molecular formula C19H27F3O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate
PubChem CID70914296
Molecular FormulaC19H27F3O5
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate
SMILESCCOC(=O)/C=C(/C(F)(F)F)C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2
InChIInChI=1S/C19H27F3O5/c1-7-25-15(23)8-14(19(20,21)22)18(24)11(2)9-17(10-16(18,5)6)26-12(3)13(4)27-17/h8-9,12-13,24H,7,10H2,1-6H3/b14-8-
InChIKeyDTHLGOQATRVQSI-ZSOIEALJSA-N
XLogP3.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate with MolForge

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Related Compounds

(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid
CID 22406472
8-(5-Hydroxy-3-methylpenta-1,3-dienyl)-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 53721116
8-(5-Hydroxy-3-methylpent-3-en-1-ynyl)-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 53921940
Methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 54268129
5-[8-Hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
CID 54542634
2,3,7,9-tetramethyl-8-[(E)-2-(tributylstannyl)vinyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 70873452
2,3,7,9-Tetramethyl-8-(2-tributylstannylethenyl)-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 77935707
8-Ethynyl-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 86712502
Ethyl (2E)-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-ynoate
CID 86713141
ethyl (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-dienoate
CID 86713142
ethyl (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-dienoate
CID 86713146
ethyl (E)-4,4,4-trifluoro-3-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]but-2-enoate
CID 89096452

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate (CID 70914296) is ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate is CCOC(=O)/C=C(/C(F)(F)F)C1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate?
The InChIKey is DTHLGOQATRVQSI-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H27F3O5/c1-7-25-15(23)8-14(19(20,21)22)18(24)11(2)9-17(10-16(18,5)6)26-12(3)13(4)27-17/h8-9,12-13,24H,7,10H2,1-6H3/b14-8-.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate has a molecular weight of 392.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)but-2-enoate is sourced from PubChem (CID 70914296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).