1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one

C13H20O3 — CID 103446373

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H20O3/c1-10(2)12(14)11-3-6-16-13(9-11)4-7-15-8-5-13/h11H,1,3-9H2,2H3
InChIKeyIJGXOWXHFUDWTN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.11
Rot. Bonds2

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one (PubChem CID 103446373) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one
PubChem CID103446373
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H20O3/c1-10(2)12(14)11-3-6-16-13(9-11)4-7-15-8-5-13/h11H,1,3-9H2,2H3
InChIKeyIJGXOWXHFUDWTN-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(oxan-4-yl)pent-1-en-3-one
CID 157267218
2-[(5-Acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one
CID 163432199
3-Methylidene-1-(oxan-4-yl)pentan-1-one
CID 66043838
2-Methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)prop-2-en-1-one
CID 103446327
2-Methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one
CID 103446328
2-Methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one
CID 103446355
2-Methyl-1-(6-oxaspiro[4.5]decan-9-yl)prop-2-en-1-one
CID 103446400
1-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-methylprop-2-en-1-one
CID 103446422
2-Ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)but-2-en-1-one
CID 103447313
Cyclopenten-1-yl(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 103448024
Cyclohexen-1-yl(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 103449906
Cyclohepten-1-yl(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 103450456

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one (CID 103446373) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one?
The InChIKey is IJGXOWXHFUDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)12(14)11-3-6-16-13(9-11)4-7-15-8-5-13/h11H,1,3-9H2,2H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 103446373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).