2,2-diethoxy-1-(oxan-3-yl)ethanone

C11H20O4 — CID 107135944

IUPAC2,2-diethoxy-1-(oxan-3-yl)ethanone
SMILESCCOC(OCC)C(=O)C1CCCOC1
InChIInChI=1S/C11H20O4/c1-3-14-11(15-4-2)10(12)9-6-5-7-13-8-9/h9,11H,3-8H2,1-2H3
InChIKeyKNOFEZIITGHIRD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.38
Rot. Bonds6

About 2,2-diethoxy-1-(oxan-3-yl)ethanone

2,2-diethoxy-1-(oxan-3-yl)ethanone (PubChem CID 107135944) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,2-diethoxy-1-(oxan-3-yl)ethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-(oxan-3-yl)ethanone
PubChem CID107135944
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2,2-diethoxy-1-(oxan-3-yl)ethanone
SMILESCCOC(OCC)C(=O)C1CCCOC1
InChIInChI=1S/C11H20O4/c1-3-14-11(15-4-2)10(12)9-6-5-7-13-8-9/h9,11H,3-8H2,1-2H3
InChIKeyKNOFEZIITGHIRD-UHFFFAOYSA-N
XLogP1.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(oxan-3-yl)butan-1-one
CID 107136005
2-hydroxy-1-(oxan-3-yl)pentan-1-one
CID 107136058
2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138628
oxane-3-carbonyl oxane-3-carboperoxoate
CID 23083566
1-(oxan-3-yl)-2-phenylbutan-1-one
CID 107138534
methyl (3R)-oxane-3-carboxylate
CID 86306897
1-(oxan-3-yl)pentan-1-one
CID 65332332
tert-butyl 2-methyl-3-(oxan-3-yl)-3-oxopropanoate
CID 66339260
2-ethyl-2-methoxy-1-(oxan-3-yl)butan-1-one
CID 107136019
(3R)-oxane-3-carboxylic acid
CID 42554318
2-fluoro-2-methyl-1-(oxan-3-yl)propan-1-one
CID 130562345
N-(1-hydroxypropan-2-yl)-N-methyloxane-3-carboxamide
CID 109388602

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-(oxan-3-yl)ethanone?
The IUPAC name of 2,2-diethoxy-1-(oxan-3-yl)ethanone (CID 107135944) is 2,2-diethoxy-1-(oxan-3-yl)ethanone.
What is the SMILES notation for 2,2-diethoxy-1-(oxan-3-yl)ethanone?
The canonical SMILES for 2,2-diethoxy-1-(oxan-3-yl)ethanone is CCOC(OCC)C(=O)C1CCCOC1.
What is the InChIKey of 2,2-diethoxy-1-(oxan-3-yl)ethanone?
The InChIKey is KNOFEZIITGHIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-14-11(15-4-2)10(12)9-6-5-7-13-8-9/h9,11H,3-8H2,1-2H3.
What are the key properties of 2,2-diethoxy-1-(oxan-3-yl)ethanone?
2,2-diethoxy-1-(oxan-3-yl)ethanone has a molecular weight of 216.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-(oxan-3-yl)ethanone is sourced from PubChem (CID 107135944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).