5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H22O6 — CID 11267232

IUPAC5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CCCC2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H22O6/c1-17(2)22-15(18)12(16(19)23-17)7-5-6-11-8-9-13(20-3)14(10-11)21-4/h8-10,12H,5-7H2,1-4H3
InChIKeyPQNHGBRAJMNLJY-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.48
Rot. Bonds6

About 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 11267232) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID11267232
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CCCC2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H22O6/c1-17(2)22-15(18)12(16(19)23-17)7-5-6-11-8-9-13(20-3)14(10-11)21-4/h8-10,12H,5-7H2,1-4H3
InChIKeyPQNHGBRAJMNLJY-UHFFFAOYSA-N
XLogP2.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132539772
5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 68512960
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
1,2-dimethoxy-4-[4-(4-methylcyclohexyl)butyl]benzene
CID 59545688
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
CID 14172418
5-[3-(3,4-dimethoxyphenyl)propylamino]pyrazine-2-carboxylic acid
CID 122053296

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 11267232) is 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(CCCC2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PQNHGBRAJMNLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-17(2)22-15(18)12(16(19)23-17)7-5-6-11-8-9-13(20-3)14(10-11)21-4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 322.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).