[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate

C22H25F3O4 — CID 59482820

IUPAC[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
SMILESC=C(C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2ccc(C)cc2)C1)C(F)(F)F
InChIInChI=1S/C22H25F3O4/c1-13-6-9-16(10-7-13)20(27)28-18-12-17(11-8-14(18)2)21(4,5)29-19(26)15(3)22(23,24)25/h6-10,17-18H,3,11-12H2,1-2,4-5H3
InChIKeyMMMKOKCOQVXNPG-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.32
Rot. Bonds5

About [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate

[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate (PubChem CID 59482820) has the molecular formula C22H25F3O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
PubChem CID59482820
Molecular FormulaC22H25F3O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
SMILESC=C(C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2ccc(C)cc2)C1)C(F)(F)F
InChIInChI=1S/C22H25F3O4/c1-13-6-9-16(10-7-13)20(27)28-18-12-17(11-8-14(18)2)21(4,5)29-19(26)15(3)22(23,24)25/h6-10,17-18H,3,11-12H2,1-2,4-5H3
InChIKeyMMMKOKCOQVXNPG-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
CID 59482793
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
CID 59482845
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
2-[(1R,5S)-5-hydroperoxy-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 102374650
[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
CID 58319893
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
[(3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-yl] 4-methylbenzoate
CID 141431296
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
CID 118478416
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
2-(7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 89474757
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate?
The IUPAC name of [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate (CID 59482820) is [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate.
What is the SMILES notation for [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate?
The canonical SMILES for [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate is C=C(C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2ccc(C)cc2)C1)C(F)(F)F.
What is the InChIKey of [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate?
The InChIKey is MMMKOKCOQVXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4/c1-13-6-9-16(10-7-13)20(27)28-18-12-17(11-8-14(18)2)21(4,5)29-19(26)15(3)22(23,24)25/h6-10,17-18H,3,11-12H2,1-2,4-5H3.
What are the key properties of [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate?
[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate has a molecular weight of 410.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate is sourced from PubChem (CID 59482820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).