2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate

C21H36O3 — CID 123436538

IUPAC2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C(C)C(=O)C1CC1CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H36O3/c1-14(2)17(22)16-12-15(16)10-11-24-18(23)21(9,20(6,7)8)13-19(3,4)5/h15-16H,1,10-13H2,2-9H3
InChIKeyCGGPDCQJQQEKFQ-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.19
Rot. Bonds7

About 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate

2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123436538) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123436538
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=C(C)C(=O)C1CC1CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H36O3/c1-14(2)17(22)16-12-15(16)10-11-24-18(23)21(9,20(6,7)8)13-19(3,4)5/h15-16H,1,10-13H2,2-9H3
InChIKeyCGGPDCQJQQEKFQ-UHFFFAOYSA-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'}

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Related Compounds

(7-Methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate
CID 58175800
(9,10,10-Trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate
CID 89098619
2-[(1R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate
CID 89141452
2-[(1R,2R)-2-(2-tert-butyl-2,4,4-trimethylpentanoyl)cyclopropyl]ethyl 2-methylprop-2-enoate
CID 89154608
ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate
CID 90361388
(5-Ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate
CID 90800993
Ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate
CID 123562949
(4,8-Diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate
CID 155301837
Butan-2-yl 2-[(1,2-dimethyl-3-methylidenecyclopropyl)methyl]-2-methylbutanoate
CID 156072889
(5R)-4,5,9,11,12-pentamethyl-3-methylidene-oxacyclotetradecane-2,10-dione
CID 142008990
3-Ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one
CID 142109975

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123436538) is 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate is C=C(C)C(=O)C1CC1CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is CGGPDCQJQQEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-14(2)17(22)16-12-15(16)10-11-24-18(23)21(9,20(6,7)8)13-19(3,4)5/h15-16H,1,10-13H2,2-9H3.
What are the key properties of 2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
2-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate 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-[2-(2-methylprop-2-enoyl)cyclopropyl]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123436538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).