4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione

C14H16O5 — CID 82133552

IUPAC4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione
SMILESCOc1ccc(OC)c(C2(C)CC(=O)OC(=O)C2)c1
InChIInChI=1S/C14H16O5/c1-14(7-12(15)19-13(16)8-14)10-6-9(17-2)4-5-11(10)18-3/h4-6H,7-8H2,1-3H3
InChIKeyJOIVUKGKELXZIM-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.83
Rot. Bonds3

About 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione

4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione (PubChem CID 82133552) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione
PubChem CID82133552
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione
SMILESCOc1ccc(OC)c(C2(C)CC(=O)OC(=O)C2)c1
InChIInChI=1S/C14H16O5/c1-14(7-12(15)19-13(16)8-14)10-6-9(17-2)4-5-11(10)18-3/h4-6H,7-8H2,1-3H3
InChIKeyJOIVUKGKELXZIM-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethoxyphenyl)-4-methylpiperidine
CID 63156571
2-(2,5-dimethoxyphenyl)-2-methyl-4-oxoazetidine-1-sulfonyl chloride
CID 64667055
3-(2,5-dimethoxyphenyl)-3,5,5-trimethylpiperidine
CID 82303319
3-(2,5-dimethoxyphenyl)-3-methylcyclopentan-1-amine
CID 116538682
2-(3-chloro-1-methylcyclopentyl)-1,4-dimethoxybenzene
CID 116540274
2-(1-chloro-2,2,3,3-tetramethylcyclopropyl)-1,4-dimethoxybenzene
CID 15162635
[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
CID 79017767
1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one
CID 117018058
1-(2,5-dimethoxyphenyl)-2,2-dimethylcyclopentan-1-ol
CID 79862324
1-(2,5-dimethoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 80699237
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719
6-methoxy-3,4-dihydro-1,4-benzoxazin-2-one
CID 84656764

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione (CID 82133552) is 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione is COc1ccc(OC)c(C2(C)CC(=O)OC(=O)C2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione?
The InChIKey is JOIVUKGKELXZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-14(7-12(15)19-13(16)8-14)10-6-9(17-2)4-5-11(10)18-3/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione?
4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione has a molecular weight of 264.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-4-methyloxane-2,6-dione is sourced from PubChem (CID 82133552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).