3-(2,2-dimethoxyethyl)octan-2-one

C12H24O3 — CID 25062093

IUPAC3-(2,2-dimethoxyethyl)octan-2-one
SMILESCCCCCC(CC(OC)OC)C(C)=O
InChIInChI=1S/C12H24O3/c1-5-6-7-8-11(10(2)13)9-12(14-3)15-4/h11-12H,5-9H2,1-4H3
InChIKeyDBJQSQJJZLMTAJ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.78
Rot. Bonds9

About 3-(2,2-dimethoxyethyl)octan-2-one

3-(2,2-dimethoxyethyl)octan-2-one (PubChem CID 25062093) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)octan-2-one.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)octan-2-one
PubChem CID25062093
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name3-(2,2-dimethoxyethyl)octan-2-one
SMILESCCCCCC(CC(OC)OC)C(C)=O
InChIInChI=1S/C12H24O3/c1-5-6-7-8-11(10(2)13)9-12(14-3)15-4/h11-12H,5-9H2,1-4H3
InChIKeyDBJQSQJJZLMTAJ-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)octan-2-one?
The IUPAC name of 3-(2,2-dimethoxyethyl)octan-2-one (CID 25062093) is 3-(2,2-dimethoxyethyl)octan-2-one.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)octan-2-one?
The canonical SMILES for 3-(2,2-dimethoxyethyl)octan-2-one is CCCCCC(CC(OC)OC)C(C)=O.
What is the InChIKey of 3-(2,2-dimethoxyethyl)octan-2-one?
The InChIKey is DBJQSQJJZLMTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-8-11(10(2)13)9-12(14-3)15-4/h11-12H,5-9H2,1-4H3.
What are the key properties of 3-(2,2-dimethoxyethyl)octan-2-one?
3-(2,2-dimethoxyethyl)octan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)octan-2-one is sourced from PubChem (CID 25062093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).