1,1-diethoxyoctan-2-one

C12H24O3 — CID 10680251

IUPAC1,1-diethoxyoctan-2-one
SMILESCCCCCCC(=O)C(OCC)OCC
InChIInChI=1S/C12H24O3/c1-4-7-8-9-10-11(13)12(14-5-2)15-6-3/h12H,4-10H2,1-3H3
InChIKeyNSDILWNXOQNGST-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.92
Rot. Bonds10

About 1,1-diethoxyoctan-2-one

1,1-diethoxyoctan-2-one (PubChem CID 10680251) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1,1-diethoxyoctan-2-one.

Molecular Properties

Compound Name1,1-diethoxyoctan-2-one
PubChem CID10680251
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1,1-diethoxyoctan-2-one
SMILESCCCCCCC(=O)C(OCC)OCC
InChIInChI=1S/C12H24O3/c1-4-7-8-9-10-11(13)12(14-5-2)15-6-3/h12H,4-10H2,1-3H3
InChIKeyNSDILWNXOQNGST-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.92
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 1,1-diethoxyoctan-2-one?
The IUPAC name of 1,1-diethoxyoctan-2-one (CID 10680251) is 1,1-diethoxyoctan-2-one.
What is the SMILES notation for 1,1-diethoxyoctan-2-one?
The canonical SMILES for 1,1-diethoxyoctan-2-one is CCCCCCC(=O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxyoctan-2-one?
The InChIKey is NSDILWNXOQNGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-8-9-10-11(13)12(14-5-2)15-6-3/h12H,4-10H2,1-3H3.
What are the key properties of 1,1-diethoxyoctan-2-one?
1,1-diethoxyoctan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyoctan-2-one is sourced from PubChem (CID 10680251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).