acetyl 2-methoxyhexanoate

C9H16O4 — CID 88548292

IUPACacetyl 2-methoxyhexanoate
SMILESCCCCC(OC)C(=O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-4-5-6-8(12-3)9(11)13-7(2)10/h8H,4-6H2,1-3H3
InChIKeyIEEGSLPJTOJXBF-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds5

About acetyl 2-methoxyhexanoate

acetyl 2-methoxyhexanoate (PubChem CID 88548292) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is acetyl 2-methoxyhexanoate.

Molecular Properties

Compound Nameacetyl 2-methoxyhexanoate
PubChem CID88548292
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameacetyl 2-methoxyhexanoate
SMILESCCCCC(OC)C(=O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-4-5-6-8(12-3)9(11)13-7(2)10/h8H,4-6H2,1-3H3
InChIKeyIEEGSLPJTOJXBF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-methoxyhexanoate?
The IUPAC name of acetyl 2-methoxyhexanoate (CID 88548292) is acetyl 2-methoxyhexanoate.
What is the SMILES notation for acetyl 2-methoxyhexanoate?
The canonical SMILES for acetyl 2-methoxyhexanoate is CCCCC(OC)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-methoxyhexanoate?
The InChIKey is IEEGSLPJTOJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-6-8(12-3)9(11)13-7(2)10/h8H,4-6H2,1-3H3.
What are the key properties of acetyl 2-methoxyhexanoate?
acetyl 2-methoxyhexanoate 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 acetyl 2-methoxyhexanoate is sourced from PubChem (CID 88548292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).