2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate

C21H36O3 — CID 89141452

IUPAC2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[C@H]1CC1C(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H36O3/c1-14(2)18(23)24-11-10-15-12-16(15)17(22)21(9,20(6,7)8)13-19(3,4)5/h15-16H,1,10-13H2,2-9H3/t15-,16?,21?/m0/s1
InChIKeyINDSYIRGTQDYBL-FQWCMUAHSA-N
MW336.52 g/mol
LogP5.19
Rot. Bonds7

About 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate

2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate (PubChem CID 89141452) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate
PubChem CID89141452
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[C@H]1CC1C(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H36O3/c1-14(2)18(23)24-11-10-15-12-16(15)17(22)21(9,20(6,7)8)13-19(3,4)5/h15-16H,1,10-13H2,2-9H3/t15-,16?,21?/m0/s1
InChIKeyINDSYIRGTQDYBL-FQWCMUAHSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate (CID 89141452) is 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC[C@H]1CC1C(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate?
The InChIKey is INDSYIRGTQDYBL-FQWCMUAHSA-N. The full InChI is InChI=1S/C21H36O3/c1-14(2)18(23)24-11-10-15-12-16(15)17(22)21(9,20(6,7)8)13-19(3,4)5/h15-16H,1,10-13H2,2-9H3/t15-,16?,21?/m0/s1.
What are the key properties of 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate?
2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate has a molecular weight of 336.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89141452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).