methyl 3-acetyloxyoctanoate

C11H20O4 — CID 529300

IUPACmethyl 3-acetyloxyoctanoate
SMILESCCCCCC(CC(=O)OC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-10(15-9(2)12)8-11(13)14-3/h10H,4-8H2,1-3H3
InChIKeyHGSORJXMRKICEG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds7

About methyl 3-acetyloxyoctanoate

methyl 3-acetyloxyoctanoate (PubChem CID 529300) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 3-acetyloxyoctanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxyoctanoate
PubChem CID529300
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl 3-acetyloxyoctanoate
SMILESCCCCCC(CC(=O)OC)OC(C)=O
InChIInChI=1S/C11H20O4/c1-4-5-6-7-10(15-9(2)12)8-11(13)14-3/h10H,4-8H2,1-3H3
InChIKeyHGSORJXMRKICEG-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxyoctanoate?
The IUPAC name of methyl 3-acetyloxyoctanoate (CID 529300) is methyl 3-acetyloxyoctanoate.
What is the SMILES notation for methyl 3-acetyloxyoctanoate?
The canonical SMILES for methyl 3-acetyloxyoctanoate is CCCCCC(CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxyoctanoate?
The InChIKey is HGSORJXMRKICEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-7-10(15-9(2)12)8-11(13)14-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 3-acetyloxyoctanoate?
methyl 3-acetyloxyoctanoate has a molecular weight of 216.28 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxyoctanoate is sourced from PubChem (CID 529300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).