[(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate

C13H20O4 — CID 58747490

IUPAC[(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate
SMILESC#COCO/C=C(\C)COC(=O)C(C)(C)CC
InChIInChI=1S/C13H20O4/c1-6-13(4,5)12(14)17-9-11(3)8-16-10-15-7-2/h2,8H,6,9-10H2,1,3-5H3/b11-8+
InChIKeyDIPKHYDFTQMJRD-DHZHZOJOSA-N
MW240.30 g/mol
LogP2.45
Rot. Bonds7

About [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate

[(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate (PubChem CID 58747490) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate
PubChem CID58747490
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate
SMILESC#COCO/C=C(\C)COC(=O)C(C)(C)CC
InChIInChI=1S/C13H20O4/c1-6-13(4,5)12(14)17-9-11(3)8-16-10-15-7-2/h2,8H,6,9-10H2,1,3-5H3/b11-8+
InChIKeyDIPKHYDFTQMJRD-DHZHZOJOSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate?
The IUPAC name of [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate (CID 58747490) is [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate is C#COCO/C=C(\C)COC(=O)C(C)(C)CC.
What is the InChIKey of [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate?
The InChIKey is DIPKHYDFTQMJRD-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-13(4,5)12(14)17-9-11(3)8-16-10-15-7-2/h2,8H,6,9-10H2,1,3-5H3/b11-8+.
What are the key properties of [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate?
[(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate has a molecular weight of 240.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(ethynoxymethoxy)-2-methylprop-2-enyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).