methyl 2-acetylhexanoate

C9H16O3 — CID 12527573

IUPACmethyl 2-acetylhexanoate
SMILESCCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-8(7(2)10)9(11)12-3/h8H,4-6H2,1-3H3
InChIKeyPYYFKCZKDCTZBH-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-acetylhexanoate

methyl 2-acetylhexanoate (PubChem CID 12527573) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-acetylhexanoate.

Molecular Properties

Compound Namemethyl 2-acetylhexanoate
PubChem CID12527573
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-acetylhexanoate
SMILESCCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-8(7(2)10)9(11)12-3/h8H,4-6H2,1-3H3
InChIKeyPYYFKCZKDCTZBH-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-acetylhexanoate?
The IUPAC name of methyl 2-acetylhexanoate (CID 12527573) is methyl 2-acetylhexanoate.
What is the SMILES notation for methyl 2-acetylhexanoate?
The canonical SMILES for methyl 2-acetylhexanoate is CCCCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetylhexanoate?
The InChIKey is PYYFKCZKDCTZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-8(7(2)10)9(11)12-3/h8H,4-6H2,1-3H3.
What are the key properties of methyl 2-acetylhexanoate?
methyl 2-acetylhexanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylhexanoate is sourced from PubChem (CID 12527573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).