ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate

C14H19F3O3 — CID 15093679

IUPACethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(CC1=CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-3-20-12(19)13(2,11(18)14(15,16)17)9-10-7-5-4-6-8-10/h7H,3-6,8-9H2,1-2H3
InChIKeyVXZQZTJCQLMFPQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate

ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate (PubChem CID 15093679) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate
PubChem CID15093679
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Nameethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(CC1=CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-3-20-12(19)13(2,11(18)14(15,16)17)9-10-7-5-4-6-8-10/h7H,3-6,8-9H2,1-2H3
InChIKeyVXZQZTJCQLMFPQ-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate with MolForge

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethylhexyl linoleoyl stearate
CID 129628078
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 2-(ethoxymethylene)pentafluorobenzoylacetate
CID 129801417
Ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
CID 134853347
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Ethyl 2-[2-(cyclohexen-1-yl)ethyl]-4,4,4-trifluoro-2-methyl-3-oxobutanoate
CID 15093674
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763
Ethyl 2,2,3,3-tetrafluoro-3-(4-propylcyclohexen-1-yl)propanoate
CID 22993217
Ethyl 2-[(5,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-3-oxobutanoate
CID 70953112
4-(5,5,6,6,7,7,8,8,8-Nonafluoro-octyl)-cyclohex-3-enecarboxylic Acid Ethyl Ester
CID 86759368

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate (CID 15093679) is ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(CC1=CCCCC1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The InChIKey is VXZQZTJCQLMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-3-20-12(19)13(2,11(18)14(15,16)17)9-10-7-5-4-6-8-10/h7H,3-6,8-9H2,1-2H3.
What are the key properties of ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate has a molecular weight of 292.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexen-1-ylmethyl)-4,4,4-trifluoro-2-methyl-3-oxobutanoate is sourced from PubChem (CID 15093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).