1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone

C16H24O3 — CID 101410631

IUPAC1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone
SMILESCC(=O)C1(C2C=C(C)CC23COC(C)(C)OC3)CC1
InChIInChI=1S/C16H24O3/c1-11-7-13(16(5-6-16)12(2)17)15(8-11)9-18-14(3,4)19-10-15/h7,13H,5-6,8-10H2,1-4H3
InChIKeyCTWPYKDGXLEZBO-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.09
Rot. Bonds2

About 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone

1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone (PubChem CID 101410631) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone
PubChem CID101410631
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone
SMILESCC(=O)C1(C2C=C(C)CC23COC(C)(C)OC3)CC1
InChIInChI=1S/C16H24O3/c1-11-7-13(16(5-6-16)12(2)17)15(8-11)9-18-14(3,4)19-10-15/h7,13H,5-6,8-10H2,1-4H3
InChIKeyCTWPYKDGXLEZBO-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.09
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

(12'S,16'S)-16'-methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
CID 68256635
16'-Methylspiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3(8)-diene]-15'-one
CID 77443248
1-[1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]ethanone
CID 101392159
1-[1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]butan-1-one
CID 101392160
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone?
The IUPAC name of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone (CID 101410631) is 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone?
The canonical SMILES for 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone is CC(=O)C1(C2C=C(C)CC23COC(C)(C)OC3)CC1.
What is the InChIKey of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone?
The InChIKey is CTWPYKDGXLEZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-7-13(16(5-6-16)12(2)17)15(8-11)9-18-14(3,4)19-10-15/h7,13H,5-6,8-10H2,1-4H3.
What are the key properties of 1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone?
1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-4-yl)cyclopropyl]ethanone has a molecular weight of 264.36 g/mol, XLogP of 3.09, 2 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-4-yl)cyclopropyl]ethanone is sourced from PubChem (CID 101410631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).