[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate

C23H30O4 — CID 59482845

IUPAC[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2cccc(C)c2C)C1
InChIInChI=1S/C23H30O4/c1-14(2)21(24)27-23(6,7)18-12-11-16(4)20(13-18)26-22(25)19-10-8-9-15(3)17(19)5/h8-11,18,20H,1,12-13H2,2-7H3
InChIKeyFVBQZGIDIXOVFK-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] 2,3-dimethylbenzoate

[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate (PubChem CID 59482845) 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] 2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate
PubChem CID59482845
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] 2,3-dimethylbenzoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2cccc(C)c2C)C1
InChIInChI=1S/C23H30O4/c1-14(2)21(24)27-23(6,7)18-12-11-16(4)20(13-18)26-22(25)19-10-8-9-15(3)17(19)5/h8-11,18,20H,1,12-13H2,2-7H3
InChIKeyFVBQZGIDIXOVFK-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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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] 2,3-dimethylbenzoate?
The IUPAC name of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate (CID 59482845) is [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate.
What is the SMILES notation for [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate?
The canonical SMILES for [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate is C=C(C)C(=O)OC(C)(C)C1CC=C(C)C(OC(=O)c2cccc(C)c2C)C1.
What is the InChIKey of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate?
The InChIKey is FVBQZGIDIXOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-14(2)21(24)27-23(6,7)18-12-11-16(4)20(13-18)26-22(25)19-10-8-9-15(3)17(19)5/h8-11,18,20H,1,12-13H2,2-7H3.
What are the key properties of [2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-dimethylbenzoate?
[2-methyl-5-[2-(2-methylprop-2-enoyloxy)propan-2-yl]cyclohex-2-en-1-yl] 2,3-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] 2,3-dimethylbenzoate is sourced from PubChem (CID 59482845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).