1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone

C17H22O3 — CID 79921686

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C17H22O3/c1-13-2-4-14(5-3-13)10-16(18)15-6-8-20-17(11-15)7-9-19-12-17/h2-5,15H,6-12H2,1H3
InChIKeyVPHMSJGOFURWIV-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.69
Rot. Bonds3

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone (PubChem CID 79921686) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
PubChem CID79921686
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C17H22O3/c1-13-2-4-14(5-3-13)10-16(18)15-6-8-20-17(11-15)7-9-19-12-17/h2-5,15H,6-12H2,1H3
InChIKeyVPHMSJGOFURWIV-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908661
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498
2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908876
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
CID 79909424
2-(3-bromophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79913015
2-(2-chloro-4-fluorophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908885
1-(1-oxaspiro[5.5]undecan-4-yl)-2-phenylethanone
CID 79912329
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanone
CID 79921687
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-1-one
CID 79913667
[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 116577663

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone (CID 79921686) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone?
The InChIKey is VPHMSJGOFURWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-2-4-14(5-3-13)10-16(18)15-6-8-20-17(11-15)7-9-19-12-17/h2-5,15H,6-12H2,1H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 79921686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).