tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate

C14H26O4 — CID 89381483

IUPACtert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4/c1-11(12(15)18-14(5,6)7)8-16-10-17-9-13(2,3)4/h1,8-10H2,2-7H3
InChIKeyAYUIWZIXEDASSS-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate

tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate (PubChem CID 89381483) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
PubChem CID89381483
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nametert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
SMILESC=C(COCOCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O4/c1-11(12(15)18-14(5,6)7)8-16-10-17-9-13(2,3)4/h1,8-10H2,2-7H3
InChIKeyAYUIWZIXEDASSS-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl 2-(2,2-dimethylpropoxy)acetate
CID 158641779
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl cyclohexanecarboxylate
CID 121403038
2-adamantyloxymethyl 2-(methoxymethoxymethyl)prop-2-enoate;2-bicyclo[2.2.1]heptanyloxymethyl 2-(methoxymethoxymethyl)prop-2-enoate;tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate;(1-ethylcyclopentyl) 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate;(1-methylcyclohexyl) 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate;(1-methylcyclopentyl) 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 163477944
tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
2-(2,2-dimethylpropoxy)ethyl 2-methoxyprop-2-enoate
CID 175512775
tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
CID 161226856
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate (CID 89381483) is tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate is C=C(COCOCC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate?
The InChIKey is AYUIWZIXEDASSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(12(15)18-14(5,6)7)8-16-10-17-9-13(2,3)4/h1,8-10H2,2-7H3.
What are the key properties of tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate?
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate is sourced from PubChem (CID 89381483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).