3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one

C17H20O4 — CID 166439819

IUPAC3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC(=O)c1ccc(CC2CC3(CCOCC3)OC2=O)cc1
InChIInChI=1S/C17H20O4/c1-12(18)14-4-2-13(3-5-14)10-15-11-17(21-16(15)19)6-8-20-9-7-17/h2-5,15H,6-11H2,1H3
InChIKeyZCTUUOUNKCACAR-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.54
Rot. Bonds3

About 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one

3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 166439819) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID166439819
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC(=O)c1ccc(CC2CC3(CCOCC3)OC2=O)cc1
InChIInChI=1S/C17H20O4/c1-12(18)14-4-2-13(3-5-14)10-15-11-17(21-16(15)19)6-8-20-9-7-17/h2-5,15H,6-11H2,1H3
InChIKeyZCTUUOUNKCACAR-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-acetylphenyl)methyl]-1,3-oxazolidine-2,4-dione
CID 82390134
1-[4-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004372
1-[4-(cyclooctylmethyl)phenyl]ethanone
CID 154098727
1-[4-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 114170427
1-[4-[4-(cyclobutylmethyl)phenyl]phenyl]ethanone
CID 18738048
4-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299081
2-(4-acetylphenyl)acetyl chloride
CID 19746515
3-propyl-1-oxaspiro[4.5]decan-2-one
CID 166447250
[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 116577663
4-(aminomethyl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyloxane-4-carboxamide
CID 120931177
1-[3-[(4-fluorooxan-4-yl)methyl]phenyl]ethanone
CID 84727295
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one (CID 166439819) is 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one is CC(=O)c1ccc(CC2CC3(CCOCC3)OC2=O)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is ZCTUUOUNKCACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-12(18)14-4-2-13(3-5-14)10-15-11-17(21-16(15)19)6-8-20-9-7-17/h2-5,15H,6-11H2,1H3.
What are the key properties of 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one?
3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 288.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)methyl]-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 166439819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).