2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone

C17H22O3 — CID 146169691

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H22O3/c1-13-2-4-15(5-3-13)16(18)12-14-6-8-17(9-7-14)19-10-11-20-17/h2-5,14H,6-12H2,1H3
InChIKeyHJVHKMFRJLXAQR-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.50
Rot. Bonds3

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone

2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone (PubChem CID 146169691) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone
PubChem CID146169691
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H22O3/c1-13-2-4-15(5-3-13)16(18)12-14-6-8-17(9-7-14)19-10-11-20-17/h2-5,14H,6-12H2,1H3
InChIKeyHJVHKMFRJLXAQR-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-dimethyltetrahydro-2H-pyran-4-yl)(p-tolyl)methanone
CID 3115871
1-(4-Ethylphenyl)-3-(oxan-4-yl)propane-1,3-dione
CID 44436684
Ethyl 3-(4-acetylphenyl)propanoate
CID 235770
2-(1,3-Dioxolan-2-yl)-1-phenylethanone
CID 299840
5-(p-Methylbenzoyl)-1,3-dioxane
CID 5251760
Ethanone, 1-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-
CID 10845946
Ethyl 4-(4-acetylphenyl)butanoate
CID 14938331
(10R)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
CID 11427786
1-[4-(2,2-Diethoxyethyl)phenyl]ethan-1-one
CID 154577622
(4-(2-Methyl-1,3-dioxolan-2-yl)phenyl)phenylmethanone
CID 10492107
(E)-6-(2-methyl-1,3-dioxolan-2-yl)-1-phenylhex-1-en-3-one
CID 11010725
(2-ethoxy-6-methyl-3,4-dihydro-2H-pyran-5-yl)-phenylmethanone
CID 11043047

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone (CID 146169691) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is HJVHKMFRJLXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-2-4-15(5-3-13)16(18)12-14-6-8-17(9-7-14)19-10-11-20-17/h2-5,14H,6-12H2,1H3.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 146169691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).