tert-butyl 3-but-3-en-2-yloxypropanoate

C11H20O3 — CID 11820110

IUPACtert-butyl 3-but-3-en-2-yloxypropanoate
SMILESC=CC(C)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-9(2)13-8-7-10(12)14-11(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeySIVDAQBDHYEXCM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl 3-but-3-en-2-yloxypropanoate

tert-butyl 3-but-3-en-2-yloxypropanoate (PubChem CID 11820110) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 3-but-3-en-2-yloxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-but-3-en-2-yloxypropanoate
PubChem CID11820110
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nametert-butyl 3-but-3-en-2-yloxypropanoate
SMILESC=CC(C)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-9(2)13-8-7-10(12)14-11(3,4)5/h6,9H,1,7-8H2,2-5H3
InChIKeySIVDAQBDHYEXCM-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-3-en-2-yloxypropanoate?
The IUPAC name of tert-butyl 3-but-3-en-2-yloxypropanoate (CID 11820110) is tert-butyl 3-but-3-en-2-yloxypropanoate.
What is the SMILES notation for tert-butyl 3-but-3-en-2-yloxypropanoate?
The canonical SMILES for tert-butyl 3-but-3-en-2-yloxypropanoate is C=CC(C)OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-but-3-en-2-yloxypropanoate?
The InChIKey is SIVDAQBDHYEXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-9(2)13-8-7-10(12)14-11(3,4)5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of tert-butyl 3-but-3-en-2-yloxypropanoate?
tert-butyl 3-but-3-en-2-yloxypropanoate has a molecular weight of 200.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-3-en-2-yloxypropanoate is sourced from PubChem (CID 11820110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).