ethyl 3-acetyloxyoctanoate

C12H22O4 — CID 529296

IUPACethyl 3-acetyloxyoctanoate
SMILESCCCCCC(CC(=O)OCC)OC(C)=O
InChIInChI=1S/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3
InChIKeyAYGKSMFCRAQKPK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds8

About ethyl 3-acetyloxyoctanoate

ethyl 3-acetyloxyoctanoate (PubChem CID 529296) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 3-acetyloxyoctanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxyoctanoate
PubChem CID529296
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 3-acetyloxyoctanoate
SMILESCCCCCC(CC(=O)OCC)OC(C)=O
InChIInChI=1S/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3
InChIKeyAYGKSMFCRAQKPK-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
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 ethyl 3-acetyloxyoctanoate?
The IUPAC name of ethyl 3-acetyloxyoctanoate (CID 529296) is ethyl 3-acetyloxyoctanoate.
What is the SMILES notation for ethyl 3-acetyloxyoctanoate?
The canonical SMILES for ethyl 3-acetyloxyoctanoate is CCCCCC(CC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 3-acetyloxyoctanoate?
The InChIKey is AYGKSMFCRAQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 3-acetyloxyoctanoate?
ethyl 3-acetyloxyoctanoate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxyoctanoate is sourced from PubChem (CID 529296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).