ethyl 2-acetyloxy-3-methylbutanoate

C9H16O4 — CID 14572746

IUPACethyl 2-acetyloxy-3-methylbutanoate
SMILESCCOC(=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C9H16O4/c1-5-12-9(11)8(6(2)3)13-7(4)10/h6,8H,5H2,1-4H3
InChIKeyIOOUBUQEJYBBCQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds4

About ethyl 2-acetyloxy-3-methylbutanoate

ethyl 2-acetyloxy-3-methylbutanoate (PubChem CID 14572746) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-methylbutanoate
PubChem CID14572746
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 2-acetyloxy-3-methylbutanoate
SMILESCCOC(=O)C(OC(C)=O)C(C)C
InChIInChI=1S/C9H16O4/c1-5-12-9(11)8(6(2)3)13-7(4)10/h6,8H,5H2,1-4H3
InChIKeyIOOUBUQEJYBBCQ-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-3-methylbutanoate?
The IUPAC name of ethyl 2-acetyloxy-3-methylbutanoate (CID 14572746) is ethyl 2-acetyloxy-3-methylbutanoate.
What is the SMILES notation for ethyl 2-acetyloxy-3-methylbutanoate?
The canonical SMILES for ethyl 2-acetyloxy-3-methylbutanoate is CCOC(=O)C(OC(C)=O)C(C)C.
What is the InChIKey of ethyl 2-acetyloxy-3-methylbutanoate?
The InChIKey is IOOUBUQEJYBBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-12-9(11)8(6(2)3)13-7(4)10/h6,8H,5H2,1-4H3.
What are the key properties of ethyl 2-acetyloxy-3-methylbutanoate?
ethyl 2-acetyloxy-3-methylbutanoate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-methylbutanoate is sourced from PubChem (CID 14572746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).