6,6-diethoxyhexan-3-one

C10H20O3 — CID 12538106

IUPAC6,6-diethoxyhexan-3-one
SMILESCCOC(CCC(=O)CC)OCC
InChIInChI=1S/C10H20O3/c1-4-9(11)7-8-10(12-5-2)13-6-3/h10H,4-8H2,1-3H3
InChIKeyJXIDODFGIPHRGC-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.14
Rot. Bonds8

About 6,6-diethoxyhexan-3-one

6,6-diethoxyhexan-3-one (PubChem CID 12538106) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 6,6-diethoxyhexan-3-one.

Molecular Properties

Compound Name6,6-diethoxyhexan-3-one
PubChem CID12538106
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name6,6-diethoxyhexan-3-one
SMILESCCOC(CCC(=O)CC)OCC
InChIInChI=1S/C10H20O3/c1-4-9(11)7-8-10(12-5-2)13-6-3/h10H,4-8H2,1-3H3
InChIKeyJXIDODFGIPHRGC-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxyhexan-3-one?
The IUPAC name of 6,6-diethoxyhexan-3-one (CID 12538106) is 6,6-diethoxyhexan-3-one.
What is the SMILES notation for 6,6-diethoxyhexan-3-one?
The canonical SMILES for 6,6-diethoxyhexan-3-one is CCOC(CCC(=O)CC)OCC.
What is the InChIKey of 6,6-diethoxyhexan-3-one?
The InChIKey is JXIDODFGIPHRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-9(11)7-8-10(12-5-2)13-6-3/h10H,4-8H2,1-3H3.
What are the key properties of 6,6-diethoxyhexan-3-one?
6,6-diethoxyhexan-3-one has a molecular weight of 188.27 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxyhexan-3-one is sourced from PubChem (CID 12538106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).