1,4-dioxan-2-one;hydrate

C4H8O4 — CID 141120981

IUPAC1,4-dioxan-2-one;hydrate
SMILESO.O=C1COCCO1
InChIInChI=1S/C4H6O3.H2O/c5-4-3-6-1-2-7-4;/h1-3H2;1H2
InChIKeyOIMYPZALEZIPKE-UHFFFAOYSA-N
MW120.10 g/mol
LogP-1.26
Rot. Bonds

About 1,4-dioxan-2-one;hydrate

1,4-dioxan-2-one;hydrate (PubChem CID 141120981) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 1,4-dioxan-2-one;hydrate.

Molecular Properties

Compound Name1,4-dioxan-2-one;hydrate
PubChem CID141120981
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name1,4-dioxan-2-one;hydrate
SMILESO.O=C1COCCO1
InChIInChI=1S/C4H6O3.H2O/c5-4-3-6-1-2-7-4;/h1-3H2;1H2
InChIKeyOIMYPZALEZIPKE-UHFFFAOYSA-N
XLogP-1.26
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,7,10-tetraoxacyclododecan-2-one
CID 533646
1,4,7,10,13-pentaoxacyclopentadecane-2,5,9-trione
CID 568388
bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)
CID 160760292
cyclohexanone;1,4-dioxan-2-one
CID 159417034
1,4-dioxan-2-one;2-hydroxyacetic acid
CID 67941331
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
1,4-dioxacycloheptadecan-2-one
CID 18520727
1,4-dioxan-2-one;bis(2-methylprop-2-enoic acid)
CID 175387730
1,4-dioxepan-2-one;ethane
CID 91368982
1,3,6,9,12,15-hexaoxacyclooctadecane-10,14-dione
CID 102445385
1,4-dioxane;1,4-dioxane-2,3-dione
CID 159785503
1,4-dioxane-2,5-dione;methane
CID 160896103

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-one;hydrate?
The IUPAC name of 1,4-dioxan-2-one;hydrate (CID 141120981) is 1,4-dioxan-2-one;hydrate.
What is the SMILES notation for 1,4-dioxan-2-one;hydrate?
The canonical SMILES for 1,4-dioxan-2-one;hydrate is O.O=C1COCCO1.
What is the InChIKey of 1,4-dioxan-2-one;hydrate?
The InChIKey is OIMYPZALEZIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O/c5-4-3-6-1-2-7-4;/h1-3H2;1H2.
What are the key properties of 1,4-dioxan-2-one;hydrate?
1,4-dioxan-2-one;hydrate has a molecular weight of 120.10 g/mol, XLogP of -1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-one;hydrate is sourced from PubChem (CID 141120981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).