1,1-diethoxy-4,4-dimethylpentan-3-one

C11H22O3 — CID 13112448

IUPAC1,1-diethoxy-4,4-dimethylpentan-3-one
SMILESCCOC(CC(=O)C(C)(C)C)OCC
InChIInChI=1S/C11H22O3/c1-6-13-10(14-7-2)8-9(12)11(3,4)5/h10H,6-8H2,1-5H3
InChIKeyNYPPPNXCLLDFLX-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.39
Rot. Bonds6

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

1,1-diethoxy-4,4-dimethylpentan-3-one (PubChem CID 13112448) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1,1-diethoxy-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1,1-diethoxy-4,4-dimethylpentan-3-one
PubChem CID13112448
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1,1-diethoxy-4,4-dimethylpentan-3-one
SMILESCCOC(CC(=O)C(C)(C)C)OCC
InChIInChI=1S/C11H22O3/c1-6-13-10(14-7-2)8-9(12)11(3,4)5/h10H,6-8H2,1-5H3
InChIKeyNYPPPNXCLLDFLX-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.39
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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Related Compounds

1,1,1-trichloro-4,4-diethoxybutan-2-one
CID 131860335
tert-butyl 3,3-diethoxypropanoate
CID 13066056
3,3-diethoxypropanoyl chloride
CID 86719470
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
diethyl 2-(2,2-diethoxyethyl)-2-methylpropanedioate
CID 12825638
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
1-ethoxypropyl 2,2-dimethylbutanoate
CID 20767514

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4,4-dimethylpentan-3-one?
The IUPAC name of 1,1-diethoxy-4,4-dimethylpentan-3-one (CID 13112448) is 1,1-diethoxy-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1,1-diethoxy-4,4-dimethylpentan-3-one?
The canonical SMILES for 1,1-diethoxy-4,4-dimethylpentan-3-one is CCOC(CC(=O)C(C)(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-4,4-dimethylpentan-3-one?
The InChIKey is NYPPPNXCLLDFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-6-13-10(14-7-2)8-9(12)11(3,4)5/h10H,6-8H2,1-5H3.
What are the key properties of 1,1-diethoxy-4,4-dimethylpentan-3-one?
1,1-diethoxy-4,4-dimethylpentan-3-one has a molecular weight of 202.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4,4-dimethylpentan-3-one is sourced from PubChem (CID 13112448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).