tert-butyl 3-acetyloxybutanoate

C10H18O4 — CID 12950279

IUPACtert-butyl 3-acetyloxybutanoate
SMILESCC(=O)OC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7(13-8(2)11)6-9(12)14-10(3,4)5/h7H,6H2,1-5H3
InChIKeyWYAGQRBMQSEZRH-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.67
Rot. Bonds3

About tert-butyl 3-acetyloxybutanoate

tert-butyl 3-acetyloxybutanoate (PubChem CID 12950279) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl 3-acetyloxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxybutanoate
PubChem CID12950279
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nametert-butyl 3-acetyloxybutanoate
SMILESCC(=O)OC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7(13-8(2)11)6-9(12)14-10(3,4)5/h7H,6H2,1-5H3
InChIKeyWYAGQRBMQSEZRH-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyloxybutanoate?
The IUPAC name of tert-butyl 3-acetyloxybutanoate (CID 12950279) is tert-butyl 3-acetyloxybutanoate.
What is the SMILES notation for tert-butyl 3-acetyloxybutanoate?
The canonical SMILES for tert-butyl 3-acetyloxybutanoate is CC(=O)OC(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-acetyloxybutanoate?
The InChIKey is WYAGQRBMQSEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(13-8(2)11)6-9(12)14-10(3,4)5/h7H,6H2,1-5H3.
What are the key properties of tert-butyl 3-acetyloxybutanoate?
tert-butyl 3-acetyloxybutanoate has a molecular weight of 202.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxybutanoate is sourced from PubChem (CID 12950279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).