2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone

C18H24O3 — CID 79908876

IUPAC2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
SMILESCc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1C
InChIInChI=1S/C18H24O3/c1-13-3-4-15(9-14(13)2)10-17(19)16-5-7-21-18(11-16)6-8-20-12-18/h3-4,9,16H,5-8,10-12H2,1-2H3
InChIKeySJNHQVVTPJRNEM-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.00
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone

2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79908876) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
PubChem CID79908876
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
SMILESCc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1C
InChIInChI=1S/C18H24O3/c1-13-3-4-15(9-14(13)2)10-17(19)16-5-7-21-18(11-16)6-8-20-12-18/h3-4,9,16H,5-8,10-12H2,1-2H3
InChIKeySJNHQVVTPJRNEM-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
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-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-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
CID 79909424
2-(3,4-difluorophenyl)-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 115783947
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
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
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79913122

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone (CID 79908876) is 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone is Cc1ccc(CC(=O)C2CCOC3(CCOC3)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is SJNHQVVTPJRNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-13-3-4-15(9-14(13)2)10-17(19)16-5-7-21-18(11-16)6-8-20-12-18/h3-4,9,16H,5-8,10-12H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone?
2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 288.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79908876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).