tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate

C13H24O3 — CID 87159468

IUPACtert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate
SMILESC=C(OCC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C13H24O3/c1-8-13(6,7)10(2)15-9-11(14)16-12(3,4)5/h2,8-9H2,1,3-7H3
InChIKeyYXOSAXJIDBOZJE-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate

tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate (PubChem CID 87159468) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate
PubChem CID87159468
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate
SMILESC=C(OCC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C13H24O3/c1-8-13(6,7)10(2)15-9-11(14)16-12(3,4)5/h2,8-9H2,1,3-7H3
InChIKeyYXOSAXJIDBOZJE-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate?
The IUPAC name of tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate (CID 87159468) is tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate.
What is the SMILES notation for tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate?
The canonical SMILES for tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate is C=C(OCC(=O)OC(C)(C)C)C(C)(C)CC.
What is the InChIKey of tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate?
The InChIKey is YXOSAXJIDBOZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-8-13(6,7)10(2)15-9-11(14)16-12(3,4)5/h2,8-9H2,1,3-7H3.
What are the key properties of tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate?
tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate has a molecular weight of 228.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3-dimethylpent-1-en-2-yloxy)acetate is sourced from PubChem (CID 87159468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).