7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one

C17H26O4 — CID 1042676

IUPAC7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one
SMILESCC(C)(C)C(=O)C1=C(C(C)(C)C)OC2(CCCC2)OC1=O
InChIInChI=1S/C17H26O4/c1-15(2,3)12(18)11-13(16(4,5)6)20-17(21-14(11)19)9-7-8-10-17/h7-10H2,1-6H3
InChIKeyKFKGBHGBSHWRQG-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.75
Rot. Bonds1

About 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one

7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one (PubChem CID 1042676) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one.

Molecular Properties

Compound Name7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one
PubChem CID1042676
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one
SMILESCC(C)(C)C(=O)C1=C(C(C)(C)C)OC2(CCCC2)OC1=O
InChIInChI=1S/C17H26O4/c1-15(2,3)12(18)11-13(16(4,5)6)20-17(21-14(11)19)9-7-8-10-17/h7-10H2,1-6H3
InChIKeyKFKGBHGBSHWRQG-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-1,3-dioxin-4-one
CID 7103158
3-methylidene-1,5-dioxaspiro[5.6]dodecane-2,4-dione
CID 139694670
3-methylidene-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 21058291
4,7-ditert-butylspiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 90181155
3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 15001686
spiro[3,5-dioxabicyclo[5.2.2]undeca-1(9),7,10-triene-4,1'-cyclobutane]-2,6-dione
CID 141158526
2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
CID 86108964
6,10-dioxaspiro[4.5]decane-7,9-dione;5,9-dioxaspiro[3.5]nonane-6,8-dione;1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 159322778
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 139662377
5-tert-butyl-5-hydroxyoxolane-2,3-dione
CID 546373
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one?
The IUPAC name of 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one (CID 1042676) is 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one.
What is the SMILES notation for 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one?
The canonical SMILES for 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one is CC(C)(C)C(=O)C1=C(C(C)(C)C)OC2(CCCC2)OC1=O.
What is the InChIKey of 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one?
The InChIKey is KFKGBHGBSHWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2,3)12(18)11-13(16(4,5)6)20-17(21-14(11)19)9-7-8-10-17/h7-10H2,1-6H3.
What are the key properties of 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one?
7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one has a molecular weight of 294.39 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-8-(2,2-dimethylpropanoyl)-6,10-dioxaspiro[4.5]dec-7-en-9-one is sourced from PubChem (CID 1042676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).