[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate

C23H30O4 — CID 59482793

IUPAC[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C23H30O4/c1-14(2)21(24)27-23(6,7)18-10-9-16(4)20(13-18)26-22(25)19-11-8-15(3)12-17(19)5/h8-9,11-12,18,20H,1,10,13H2,2-7H3
InChIKeyIDCYRQFTJWPYCS-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.08
Rot. Bonds5

About [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate

[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate (PubChem CID 59482793) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
PubChem CID59482793
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C23H30O4/c1-14(2)21(24)27-23(6,7)18-10-9-16(4)20(13-18)26-22(25)19-11-8-15(3)12-17(19)5/h8-9,11-12,18,20H,1,10,13H2,2-7H3
InChIKeyIDCYRQFTJWPYCS-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.08
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'}

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Related Compounds

[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
CID 59482845
[2-methyl-5-[2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]cyclohex-2-en-1-yl] 4-methylbenzoate
CID 59482820
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656
2-(7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 89474757
[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
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
[1-cyclopropyl-1-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 89476158
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate?
The IUPAC name of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate (CID 59482793) is [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate is C=C(C)C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2ccc(C)cc2C)C1.
What is the InChIKey of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate?
The InChIKey is IDCYRQFTJWPYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-14(2)21(24)27-23(6,7)18-10-9-16(4)20(13-18)26-22(25)19-11-8-15(3)12-17(19)5/h8-9,11-12,18,20H,1,10,13H2,2-7H3.
What are the key properties of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate?
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate has a molecular weight of 370.49 g/mol, XLogP of 5.08, 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-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,4-dimethylbenzoate is sourced from PubChem (CID 59482793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).