tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate

C13H22O3 — CID 123990148

IUPACtert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate
SMILESC=C(OC(C)(C)C)C(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-9(10(2)15-12(3,4)5)11(14)16-13(6,7)8/h1-2H2,3-8H3
InChIKeyYIDHIWDCCGRDAJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate

tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate (PubChem CID 123990148) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate
PubChem CID123990148
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate
SMILESC=C(OC(C)(C)C)C(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-9(10(2)15-12(3,4)5)11(14)16-13(6,7)8/h1-2H2,3-8H3
InChIKeyYIDHIWDCCGRDAJ-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate
CID 89288703
4-(2-Methylprop-2-enoyloxy)penta-1,4-dien-2-yl 2-methylprop-2-enoate
CID 122548997
Methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
2,2-Dimethyl-5,6-dimethylidene-1,3-dioxan-4-one
CID 123753825
Methyl 3-ethenoxy-2-methylidenebut-3-enoate
CID 141087571
Methyl 3-acetyloxy-2-methylidenebut-3-enoate
CID 141090541
Tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate
CID 174815251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate?
The IUPAC name of tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate (CID 123990148) is tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate.
What is the SMILES notation for tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate?
The canonical SMILES for tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate is C=C(OC(C)(C)C)C(=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate?
The InChIKey is YIDHIWDCCGRDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(10(2)15-12(3,4)5)11(14)16-13(6,7)8/h1-2H2,3-8H3.
What are the key properties of tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate?
tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-3-[(2-methylpropan-2-yl)oxy]but-3-enoate is sourced from PubChem (CID 123990148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).