tert-butyl 3,3-diethoxyprop-2-enoate

C11H20O4 — CID 141439430

IUPACtert-butyl 3,3-diethoxyprop-2-enoate
SMILESCCOC(=CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C11H20O4/c1-6-13-10(14-7-2)8-9(12)15-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyVDSPRLMSORQTJT-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 3,3-diethoxyprop-2-enoate

tert-butyl 3,3-diethoxyprop-2-enoate (PubChem CID 141439430) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 3,3-diethoxyprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3,3-diethoxyprop-2-enoate
PubChem CID141439430
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametert-butyl 3,3-diethoxyprop-2-enoate
SMILESCCOC(=CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C11H20O4/c1-6-13-10(14-7-2)8-9(12)15-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyVDSPRLMSORQTJT-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 3,3-diethoxy-, ethyl ester
CID 169388
(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 6261095
CID 13024898
CID 13024898
6-Methoxy-2,2-dimethyl-1,3-dioxin-4-one
CID 15327225
2-(t-Butoxycarbonyloxy)ethyl acrylate
CID 22020344
Ethyl 3,3-dimethoxyprop-2-enoate
CID 91706486
(Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 13024899
sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 23693915
Di-t-butyl sodiomalonate
CID 129712716
(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate
CID 134872964
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
1,3-Diethoxy-3-oxoprop-1-en-1-olate
CID 5062832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-diethoxyprop-2-enoate?
The IUPAC name of tert-butyl 3,3-diethoxyprop-2-enoate (CID 141439430) is tert-butyl 3,3-diethoxyprop-2-enoate.
What is the SMILES notation for tert-butyl 3,3-diethoxyprop-2-enoate?
The canonical SMILES for tert-butyl 3,3-diethoxyprop-2-enoate is CCOC(=CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 3,3-diethoxyprop-2-enoate?
The InChIKey is VDSPRLMSORQTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-13-10(14-7-2)8-9(12)15-11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3,3-diethoxyprop-2-enoate?
tert-butyl 3,3-diethoxyprop-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-diethoxyprop-2-enoate is sourced from PubChem (CID 141439430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).