1,1-diethoxy-4-methylpentan-3-one

C10H20O3 — CID 22473532

IUPAC1,1-diethoxy-4-methylpentan-3-one
SMILESCCOC(CC(=O)C(C)C)OCC
InChIInChI=1S/C10H20O3/c1-5-12-10(13-6-2)7-9(11)8(3)4/h8,10H,5-7H2,1-4H3
InChIKeyKOIPMSUHGXNNLY-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.00
Rot. Bonds7

About 1,1-diethoxy-4-methylpentan-3-one

1,1-diethoxy-4-methylpentan-3-one (PubChem CID 22473532) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,1-diethoxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1,1-diethoxy-4-methylpentan-3-one
PubChem CID22473532
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1,1-diethoxy-4-methylpentan-3-one
SMILESCCOC(CC(=O)C(C)C)OCC
InChIInChI=1S/C10H20O3/c1-5-12-10(13-6-2)7-9(11)8(3)4/h8,10H,5-7H2,1-4H3
InChIKeyKOIPMSUHGXNNLY-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.00
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 1,1-diethoxy-4-methylpentan-3-one?
The IUPAC name of 1,1-diethoxy-4-methylpentan-3-one (CID 22473532) is 1,1-diethoxy-4-methylpentan-3-one.
What is the SMILES notation for 1,1-diethoxy-4-methylpentan-3-one?
The canonical SMILES for 1,1-diethoxy-4-methylpentan-3-one is CCOC(CC(=O)C(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-4-methylpentan-3-one?
The InChIKey is KOIPMSUHGXNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-12-10(13-6-2)7-9(11)8(3)4/h8,10H,5-7H2,1-4H3.
What are the key properties of 1,1-diethoxy-4-methylpentan-3-one?
1,1-diethoxy-4-methylpentan-3-one has a molecular weight of 188.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-methylpentan-3-one is sourced from PubChem (CID 22473532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).