6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one

C12H18O3 — CID 14149172

IUPAC6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
SMILESCCCCC1CC(=O)C=CC12OCCO2
InChIInChI=1S/C12H18O3/c1-2-3-4-10-9-11(13)5-6-12(10)14-7-8-15-12/h5-6,10H,2-4,7-9H2,1H3
InChIKeyJFQZHLXISIVKEJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one

6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one (PubChem CID 14149172) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
PubChem CID14149172
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
SMILESCCCCC1CC(=O)C=CC12OCCO2
InChIInChI=1S/C12H18O3/c1-2-3-4-10-9-11(13)5-6-12(10)14-7-8-15-12/h5-6,10H,2-4,7-9H2,1H3
InChIKeyJFQZHLXISIVKEJ-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102
Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134155166
1,4-Dioxaspiro[4.5]dec-6-en-8-one, 7,9,9-trimethyl-
CID 11769425
5-Butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one
CID 102227142
(2S,3S)-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 21681548
(2R,3aS,7aR)-7a-ethyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023970
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
4,4-Dimethoxy-6-pentyl-cyclohex-2-enone
CID 593724
6,6,7,10-Tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
Spiro[bicyclo[4.1.0]heptane-2,2'-[1,3]dioxolan]-3-en-5-one
CID 85255437
9-Methyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 91701092
2,7,9,9-Tetramethyl-1,4-dioxaspiro[4,5]dec-6-en-8-one
CID 13209183

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one?
The IUPAC name of 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one (CID 14149172) is 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one?
The canonical SMILES for 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one is CCCCC1CC(=O)C=CC12OCCO2.
What is the InChIKey of 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one?
The InChIKey is JFQZHLXISIVKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-10-9-11(13)5-6-12(10)14-7-8-15-12/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one?
6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 14149172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).