5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate

C20H21F3O5 — CID 134847906

IUPAC5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate
SMILES[H]/[O+]=C(/[C@@H](C(=O)OC)[C@@H](C1=C([O-])CC(C)(C)CC1=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O5/c1-19(2)9-12(24)15(13(25)10-19)14(11-7-5-4-6-8-11)16(18(27)28-3)17(26)20(21,22)23/h4-8,14,16,24H,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyVGKGCOINBWQYRX-ZBFHGGJFSA-N
MW398.38 g/mol
LogP2.67
Rot. Bonds5

About 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate

5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate (PubChem CID 134847906) has the molecular formula C20H21F3O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate.

Molecular Properties

Compound Name5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate
PubChem CID134847906
Molecular FormulaC20H21F3O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate
SMILES[H]/[O+]=C(/[C@@H](C(=O)OC)[C@@H](C1=C([O-])CC(C)(C)CC1=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H21F3O5/c1-19(2)9-12(24)15(13(25)10-19)14(11-7-5-4-6-8-11)16(18(27)28-3)17(26)20(21,22)23/h4-8,14,16,24H,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyVGKGCOINBWQYRX-ZBFHGGJFSA-N
XLogP2.67
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(1-oxo-3-phenylpropyl)-
CID 3014646
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5172137
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
7-(4-Fluorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-heptanoic acid
CID 15616468
Methyl 5-cinnamoyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 5718935
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
6-(6-Methoxycarbonyl-1-phenylhexyl)-2,3,5-trimethylbenzoquinone
CID 9864081
3,5-Dihydroxy-2-(3-(4-trifluoromethylphenyl)propanoyl)-4,6,6-triisopentylcyclohexa-2,4-dienone
CID 66691431
Ethyl 2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 3350774
7-(3-Fluorophenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 44311193
Ethyl 5-methyl-3-oxo-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-carboxylate
CID 12617807
2-[(3-Fluorophenyl)(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)methyl]-3-h ydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4639904

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate?
The IUPAC name of 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate (CID 134847906) is 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate.
What is the SMILES notation for 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate?
The canonical SMILES for 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate is [H]/[O+]=C(/[C@@H](C(=O)OC)[C@@H](C1=C([O-])CC(C)(C)CC1=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate?
The InChIKey is VGKGCOINBWQYRX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H21F3O5/c1-19(2)9-12(24)15(13(25)10-19)14(11-7-5-4-6-8-11)16(18(27)28-3)17(26)20(21,22)23/h4-8,14,16,24H,9-10H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate?
5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate has a molecular weight of 398.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-oxo-2-[(1R,2S)-4,4,4-trifluoro-2-methoxycarbonyl-3-oxoniumylidene-1-phenylbutyl]cyclohexen-1-olate is sourced from PubChem (CID 134847906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).