acetyloxymethyl 4-oxopentanoate

C8H12O5 — CID 88539026

IUPACacetyloxymethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCOC(C)=O
InChIInChI=1S/C8H12O5/c1-6(9)3-4-8(11)13-5-12-7(2)10/h3-5H2,1-2H3
InChIKeyLBBDLOJPSBSLNF-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.42
Rot. Bonds5

About acetyloxymethyl 4-oxopentanoate

acetyloxymethyl 4-oxopentanoate (PubChem CID 88539026) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is acetyloxymethyl 4-oxopentanoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-oxopentanoate
PubChem CID88539026
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameacetyloxymethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCOC(C)=O
InChIInChI=1S/C8H12O5/c1-6(9)3-4-8(11)13-5-12-7(2)10/h3-5H2,1-2H3
InChIKeyLBBDLOJPSBSLNF-UHFFFAOYSA-N
XLogP0.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-oxopentanoate?
The IUPAC name of acetyloxymethyl 4-oxopentanoate (CID 88539026) is acetyloxymethyl 4-oxopentanoate.
What is the SMILES notation for acetyloxymethyl 4-oxopentanoate?
The canonical SMILES for acetyloxymethyl 4-oxopentanoate is CC(=O)CCC(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl 4-oxopentanoate?
The InChIKey is LBBDLOJPSBSLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(9)3-4-8(11)13-5-12-7(2)10/h3-5H2,1-2H3.
What are the key properties of acetyloxymethyl 4-oxopentanoate?
acetyloxymethyl 4-oxopentanoate has a molecular weight of 188.18 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-oxopentanoate is sourced from PubChem (CID 88539026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).