1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one

C18H28O3 — CID 101392160

IUPAC1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one
SMILESCCCC(=O)C1(C2=C(C)CC3(COC(C)(C)OC3)C2)CC1
InChIInChI=1S/C18H28O3/c1-5-6-15(19)18(7-8-18)14-10-17(9-13(14)2)11-20-16(3,4)21-12-17/h5-12H2,1-4H3
InChIKeyXTOHMLXARXFJHE-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.02
Rot. Bonds4

About 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one

1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one (PubChem CID 101392160) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one
PubChem CID101392160
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one
SMILESCCCC(=O)C1(C2=C(C)CC3(COC(C)(C)OC3)C2)CC1
InChIInChI=1S/C18H28O3/c1-5-6-15(19)18(7-8-18)14-10-17(9-13(14)2)11-20-16(3,4)21-12-17/h5-12H2,1-4H3
InChIKeyXTOHMLXARXFJHE-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3'-Butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 135020344
2,2,3'-Trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11459011
3'-Methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 101238769
1-[1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]ethanone
CID 101392159
2-Methyl-1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]propan-1-one
CID 101392161
Cyclohexyl-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]methanone
CID 101392162
1-[1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone
CID 101410631
1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)butan-1-one
CID 101992061

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one?
The IUPAC name of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one (CID 101392160) is 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one.
What is the SMILES notation for 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one?
The canonical SMILES for 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one is CCCC(=O)C1(C2=C(C)CC3(COC(C)(C)OC3)C2)CC1.
What is the InChIKey of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one?
The InChIKey is XTOHMLXARXFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-6-15(19)18(7-8-18)14-10-17(9-13(14)2)11-20-16(3,4)21-12-17/h5-12H2,1-4H3.
What are the key properties of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one?
1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one has a molecular weight of 292.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one is sourced from PubChem (CID 101392160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).