tert-butyl 3-butanoyloxybutanoate

C12H22O4 — CID 19857773

IUPACtert-butyl 3-butanoyloxybutanoate
SMILESCCCC(=O)OC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-6-7-10(13)15-9(2)8-11(14)16-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyXXTWJOTXWFVSDK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 3-butanoyloxybutanoate

tert-butyl 3-butanoyloxybutanoate (PubChem CID 19857773) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is tert-butyl 3-butanoyloxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-butanoyloxybutanoate
PubChem CID19857773
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nametert-butyl 3-butanoyloxybutanoate
SMILESCCCC(=O)OC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-6-7-10(13)15-9(2)8-11(14)16-12(3,4)5/h9H,6-8H2,1-5H3
InChIKeyXXTWJOTXWFVSDK-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-butanoyloxybutanoate?
The IUPAC name of tert-butyl 3-butanoyloxybutanoate (CID 19857773) is tert-butyl 3-butanoyloxybutanoate.
What is the SMILES notation for tert-butyl 3-butanoyloxybutanoate?
The canonical SMILES for tert-butyl 3-butanoyloxybutanoate is CCCC(=O)OC(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-butanoyloxybutanoate?
The InChIKey is XXTWJOTXWFVSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-7-10(13)15-9(2)8-11(14)16-12(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-butanoyloxybutanoate?
tert-butyl 3-butanoyloxybutanoate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-butanoyloxybutanoate is sourced from PubChem (CID 19857773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).