3-benzyl-6-methyl-1,4-dioxane-2,5-dione

C12H12O4 — CID 23504963

IUPAC3-benzyl-6-methyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)C(Cc2ccccc2)OC1=O
InChIInChI=1S/C12H12O4/c1-8-11(13)16-10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyDFYKCOWGIBSJOD-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.09
Rot. Bonds2

About 3-benzyl-6-methyl-1,4-dioxane-2,5-dione

3-benzyl-6-methyl-1,4-dioxane-2,5-dione (PubChem CID 23504963) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-benzyl-6-methyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-6-methyl-1,4-dioxane-2,5-dione
PubChem CID23504963
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-benzyl-6-methyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)C(Cc2ccccc2)OC1=O
InChIInChI=1S/C12H12O4/c1-8-11(13)16-10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKeyDFYKCOWGIBSJOD-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-5,11,17,23-tetramethylidene-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,8,14,20-tetrone
CID 22952812
(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
CID 59819049
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11402290
4-benzyl-3-methyloxolan-2-one
CID 86193814
N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
CID 90057210
6,18-dibenzyl-4,10,12,16,22,24-hexamethyl-3,9,21-tris(2-methylpropyl)-15-propan-2-yl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 118884733

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3-benzyl-6-methyl-1,4-dioxane-2,5-dione (CID 23504963) is 3-benzyl-6-methyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-benzyl-6-methyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-benzyl-6-methyl-1,4-dioxane-2,5-dione is CC1OC(=O)C(Cc2ccccc2)OC1=O.
What is the InChIKey of 3-benzyl-6-methyl-1,4-dioxane-2,5-dione?
The InChIKey is DFYKCOWGIBSJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-11(13)16-10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3.
What are the key properties of 3-benzyl-6-methyl-1,4-dioxane-2,5-dione?
3-benzyl-6-methyl-1,4-dioxane-2,5-dione has a molecular weight of 220.22 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 23504963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).