3-acetyloxybutan-2-yl propanoate

C9H16O4 — CID 91748354

IUPAC3-acetyloxybutan-2-yl propanoate
SMILESCCC(=O)OC(C)C(C)OC(C)=O
InChIInChI=1S/C9H16O4/c1-5-9(11)13-7(3)6(2)12-8(4)10/h6-7H,5H2,1-4H3
InChIKeyUEWPPHWGGJLWFX-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds4

About 3-acetyloxybutan-2-yl propanoate

3-acetyloxybutan-2-yl propanoate (PubChem CID 91748354) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl propanoate.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl propanoate
PubChem CID91748354
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-acetyloxybutan-2-yl propanoate
SMILESCCC(=O)OC(C)C(C)OC(C)=O
InChIInChI=1S/C9H16O4/c1-5-9(11)13-7(3)6(2)12-8(4)10/h6-7H,5H2,1-4H3
InChIKeyUEWPPHWGGJLWFX-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl propanoate?
The IUPAC name of 3-acetyloxybutan-2-yl propanoate (CID 91748354) is 3-acetyloxybutan-2-yl propanoate.
What is the SMILES notation for 3-acetyloxybutan-2-yl propanoate?
The canonical SMILES for 3-acetyloxybutan-2-yl propanoate is CCC(=O)OC(C)C(C)OC(C)=O.
What is the InChIKey of 3-acetyloxybutan-2-yl propanoate?
The InChIKey is UEWPPHWGGJLWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-9(11)13-7(3)6(2)12-8(4)10/h6-7H,5H2,1-4H3.
What are the key properties of 3-acetyloxybutan-2-yl propanoate?
3-acetyloxybutan-2-yl propanoate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl propanoate is sourced from PubChem (CID 91748354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).