tert-butyl (E)-4,4-dimethylpent-2-enoate

C11H20O2 — CID 14636719

IUPACtert-butyl (E)-4,4-dimethylpent-2-enoate
SMILESCC(C)(C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-10(2,3)8-7-9(12)13-11(4,5)6/h7-8H,1-6H3/b8-7+
InChIKeyCLNCSSIGNCCOLM-BQYQJAHWSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl (E)-4,4-dimethylpent-2-enoate

tert-butyl (E)-4,4-dimethylpent-2-enoate (PubChem CID 14636719) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is tert-butyl (E)-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4,4-dimethylpent-2-enoate
PubChem CID14636719
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametert-butyl (E)-4,4-dimethylpent-2-enoate
SMILESCC(C)(C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-10(2,3)8-7-9(12)13-11(4,5)6/h7-8H,1-6H3/b8-7+
InChIKeyCLNCSSIGNCCOLM-BQYQJAHWSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-2(5H)-furanone
CID 29909
4,4-Dimethyl-pentenoic acid methyl ester
CID 5367816
4-Acetoxy-4-methyl-Cyclohexadienon
CID 394650
Maleic acid, di-t-butyl ester
CID 5365124
tert-butyl (2E)-3-cyclopropylprop-2-enoate
CID 11286688
tert-butyl (E)-4-fluoro-3-methylpent-2-enoate
CID 23234209
tert-butyl (Z)-4-fluoro-3-methylpent-2-enoate
CID 23234210
tert-butyl (E)-pent-2-enoate
CID 5463546
Di-tert-butyl fumarate
CID 5965155
5,5-Diethylfuran-2-one
CID 12515801
ethyl (E)-4,4-dimethylpent-2-enoate
CID 13618226
ditert-butyl (2E,6E)-octa-2,6-dienedioate
CID 12135960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4,4-dimethylpent-2-enoate?
The IUPAC name of tert-butyl (E)-4,4-dimethylpent-2-enoate (CID 14636719) is tert-butyl (E)-4,4-dimethylpent-2-enoate.
What is the SMILES notation for tert-butyl (E)-4,4-dimethylpent-2-enoate?
The canonical SMILES for tert-butyl (E)-4,4-dimethylpent-2-enoate is CC(C)(C)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4,4-dimethylpent-2-enoate?
The InChIKey is CLNCSSIGNCCOLM-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O2/c1-10(2,3)8-7-9(12)13-11(4,5)6/h7-8H,1-6H3/b8-7+.
What are the key properties of tert-butyl (E)-4,4-dimethylpent-2-enoate?
tert-butyl (E)-4,4-dimethylpent-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 14636719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).