2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one

C12H18O3 — CID 10608514

IUPAC2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
SMILESCC(C)(C)C1OC(=O)C2(CC=CCC2)O1
InChIInChI=1S/C12H18O3/c1-11(2,3)10-14-9(13)12(15-10)7-5-4-6-8-12/h4-5,10H,6-8H2,1-3H3
InChIKeyAGNPMESGHJSBJA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds

About 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one

2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one (PubChem CID 10608514) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
PubChem CID10608514
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
SMILESCC(C)(C)C1OC(=O)C2(CC=CCC2)O1
InChIInChI=1S/C12H18O3/c1-11(2,3)10-14-9(13)12(15-10)7-5-4-6-8-12/h4-5,10H,6-8H2,1-3H3
InChIKeyAGNPMESGHJSBJA-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S,5S)-2-tert-butyl-2-methyl-1,3-dioxaspiro[4.5]dec-7-en-4-one
CID 11172131
(1'R,2S,4'R,5R)-2-tert-butylspiro[1,3-dioxolane-5,5'-bicyclo[2.2.1]hept-2-ene]-4-one
CID 11770048
(4S,6S)-6-tert-butyl-3,3-dichloro-5,7-dioxaspiro[3.4]octane-2,8-dione
CID 102182327
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(4R)-8-tert-butyl-4,10-dimethyl-7,9-dioxa-1,2-diazaspiro[4.5]dec-1-en-6-one
CID 100955096
(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
CID 10542245
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one?
The IUPAC name of 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one (CID 10608514) is 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one.
What is the SMILES notation for 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one?
The canonical SMILES for 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one is CC(C)(C)C1OC(=O)C2(CC=CCC2)O1.
What is the InChIKey of 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one?
The InChIKey is AGNPMESGHJSBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2,3)10-14-9(13)12(15-10)7-5-4-6-8-12/h4-5,10H,6-8H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one?
2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxaspiro[4.5]dec-7-en-4-one is sourced from PubChem (CID 10608514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).