1,4-dioxane;1,4-dioxane-2,3-dione

C8H12O6 — CID 159785503

IUPAC1,4-dioxane;1,4-dioxane-2,3-dione
SMILESC1COCCO1.O=C1OCCOC1=O
InChIInChI=1S/C4H4O4.C4H8O2/c5-3-4(6)8-2-1-7-3;1-2-6-4-3-5-1/h1-2H2;1-4H2
InChIKeyNHWXGHBRJRXVBS-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.88
Rot. Bonds

About 1,4-dioxane;1,4-dioxane-2,3-dione

1,4-dioxane;1,4-dioxane-2,3-dione (PubChem CID 159785503) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1,4-dioxane;1,4-dioxane-2,3-dione.

Molecular Properties

Compound Name1,4-dioxane;1,4-dioxane-2,3-dione
PubChem CID159785503
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1,4-dioxane;1,4-dioxane-2,3-dione
SMILESC1COCCO1.O=C1OCCOC1=O
InChIInChI=1S/C4H4O4.C4H8O2/c5-3-4(6)8-2-1-7-3;1-2-6-4-3-5-1/h1-2H2;1-4H2
InChIKeyNHWXGHBRJRXVBS-UHFFFAOYSA-N
XLogP-0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,6,9,12-tetraoxabicyclo[12.2.2]octadeca-1(16),14,17-triene-2,13-dione
CID 13353178
1,4,7,10,13,17,20,23,26,29,33,36,39,42,45-pentadecaoxacyclooctatetracontane-14,16,30,32,46,48-hexone
CID 11029119
2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone
CID 10677494
3,6,9,17,20,23,31,34,37-nonaoxa-43,44,45-triazatetracyclo[37.3.1.111,15.125,29]pentatetraconta-1(43),11(45),12,14,25,27,29(44),39,41-nonaene-2,10,16,24,30,38-hexone
CID 100941709
bis(dichlorocobalt);bis(dichloronickel);bis(dichloroniobium);hexakis(dichlorotin);tris(1,4,7,10,13,16,19,22-octaoxacyclotetracosane-2,3,14,15-tetrone)
CID 162299776
1,4,7,10-tetraoxacyclododecan-2-one
CID 533646
(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-1(35),5,10,12,14,31,33-heptaene-2,9,16,30-tetrone
CID 177487013
tetrakis(dichloronickel);bis(dichlorotin);1,4,7,10,13,16,19,22-octaoxacyclotetracosane-2,3,8,9,14,15,20,21-octone
CID 153457109
(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone
CID 102049042
1,4,7,10,13-pentaoxacyclopentadecane-2,5,9-trione
CID 568388
3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione
CID 13466644
3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone
CID 15089684

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;1,4-dioxane-2,3-dione?
The IUPAC name of 1,4-dioxane;1,4-dioxane-2,3-dione (CID 159785503) is 1,4-dioxane;1,4-dioxane-2,3-dione.
What is the SMILES notation for 1,4-dioxane;1,4-dioxane-2,3-dione?
The canonical SMILES for 1,4-dioxane;1,4-dioxane-2,3-dione is C1COCCO1.O=C1OCCOC1=O.
What is the InChIKey of 1,4-dioxane;1,4-dioxane-2,3-dione?
The InChIKey is NHWXGHBRJRXVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C4H8O2/c5-3-4(6)8-2-1-7-3;1-2-6-4-3-5-1/h1-2H2;1-4H2.
What are the key properties of 1,4-dioxane;1,4-dioxane-2,3-dione?
1,4-dioxane;1,4-dioxane-2,3-dione has a molecular weight of 204.18 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1,4-dioxane-2,3-dione is sourced from PubChem (CID 159785503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).