1-(1-adamantyl)-3,3-diethoxypropan-1-one

C17H28O3 — CID 115480615

IUPAC1-(1-adamantyl)-3,3-diethoxypropan-1-one
SMILESCCOC(CC(=O)C12CC3CC(CC(C3)C1)C2)OCC
InChIInChI=1S/C17H28O3/c1-3-19-16(20-4-2)8-15(18)17-9-12-5-13(10-17)7-14(6-12)11-17/h12-14,16H,3-11H2,1-2H3
InChIKeyFLQDYLUODSUJKY-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.56
Rot. Bonds7

About 1-(1-adamantyl)-3,3-diethoxypropan-1-one

1-(1-adamantyl)-3,3-diethoxypropan-1-one (PubChem CID 115480615) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3,3-diethoxypropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3,3-diethoxypropan-1-one
PubChem CID115480615
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-(1-adamantyl)-3,3-diethoxypropan-1-one
SMILESCCOC(CC(=O)C12CC3CC(CC(C3)C1)C2)OCC
InChIInChI=1S/C17H28O3/c1-3-19-16(20-4-2)8-15(18)17-9-12-5-13(10-17)7-14(6-12)11-17/h12-14,16H,3-11H2,1-2H3
InChIKeyFLQDYLUODSUJKY-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.56
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

3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
ethyl 3-(1-adamantyl)-3-ethoxypropanoate
CID 57132141
1-(1-adamantyl)pentan-1-one
CID 526927
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
3,3-diethoxypropanoyl chloride
CID 86719470
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one
CID 159986543
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
ethyl 3-(1-adamantyl)-3-oxo-2-sulfanylidenepropanoate
CID 164806578
ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
CID 54732525

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3,3-diethoxypropan-1-one?
The IUPAC name of 1-(1-adamantyl)-3,3-diethoxypropan-1-one (CID 115480615) is 1-(1-adamantyl)-3,3-diethoxypropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3,3-diethoxypropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3,3-diethoxypropan-1-one is CCOC(CC(=O)C12CC3CC(CC(C3)C1)C2)OCC.
What is the InChIKey of 1-(1-adamantyl)-3,3-diethoxypropan-1-one?
The InChIKey is FLQDYLUODSUJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-19-16(20-4-2)8-15(18)17-9-12-5-13(10-17)7-14(6-12)11-17/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-3,3-diethoxypropan-1-one?
1-(1-adamantyl)-3,3-diethoxypropan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3,3-diethoxypropan-1-one is sourced from PubChem (CID 115480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).