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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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).