[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate

C14H20O4 — CID 176748415

IUPAC[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESC#CC(C)(C=C)OC(=O)COC(=O)C(C)(C)CC
InChIInChI=1S/C14H20O4/c1-7-13(4,5)12(16)17-10-11(15)18-14(6,8-2)9-3/h2,9H,3,7,10H2,1,4-6H3
InChIKeyPGKMLAXXIVJCEG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.09
Rot. Bonds6

About [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate

[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 176748415) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID176748415
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESC#CC(C)(C=C)OC(=O)COC(=O)C(C)(C)CC
InChIInChI=1S/C14H20O4/c1-7-13(4,5)12(16)17-10-11(15)18-14(6,8-2)9-3/h2,9H,3,7,10H2,1,4-6H3
InChIKeyPGKMLAXXIVJCEG-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate (CID 176748415) is [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate is C#CC(C)(C=C)OC(=O)COC(=O)C(C)(C)CC.
What is the InChIKey of [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is PGKMLAXXIVJCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7-13(4,5)12(16)17-10-11(15)18-14(6,8-2)9-3/h2,9H,3,7,10H2,1,4-6H3.
What are the key properties of [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
[2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 252.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpent-1-en-4-yn-3-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 176748415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).