methyl 5-acetyloxyhexanoate

C9H16O4 — CID 526152

IUPACmethyl 5-acetyloxyhexanoate
SMILESCOC(=O)CCCC(C)OC(C)=O
InChIInChI=1S/C9H16O4/c1-7(13-8(2)10)5-4-6-9(11)12-3/h7H,4-6H2,1-3H3
InChIKeyXZGQJRXRXRYNRI-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds5

About methyl 5-acetyloxyhexanoate

methyl 5-acetyloxyhexanoate (PubChem CID 526152) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 5-acetyloxyhexanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxyhexanoate
PubChem CID526152
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 5-acetyloxyhexanoate
SMILESCOC(=O)CCCC(C)OC(C)=O
InChIInChI=1S/C9H16O4/c1-7(13-8(2)10)5-4-6-9(11)12-3/h7H,4-6H2,1-3H3
InChIKeyXZGQJRXRXRYNRI-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 methyl 5-acetyloxyhexanoate?
The IUPAC name of methyl 5-acetyloxyhexanoate (CID 526152) is methyl 5-acetyloxyhexanoate.
What is the SMILES notation for methyl 5-acetyloxyhexanoate?
The canonical SMILES for methyl 5-acetyloxyhexanoate is COC(=O)CCCC(C)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxyhexanoate?
The InChIKey is XZGQJRXRXRYNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(13-8(2)10)5-4-6-9(11)12-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 5-acetyloxyhexanoate?
methyl 5-acetyloxyhexanoate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxyhexanoate is sourced from PubChem (CID 526152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).