bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)

C16H24O12 — CID 160760292

IUPACbis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)
SMILESO=C1COCCO1.O=C1COCCO1.O=C1OCCCO1.O=C1OCCCO1
InChIInChI=1S/4C4H6O3/c2*5-4-3-6-1-2-7-4;2*5-4-6-2-1-3-7-4/h4*1-3H2
InChIKeyRXYXHZZIGAVNJJ-UHFFFAOYSA-N
MW408.36 g/mol
LogP0.21
Rot. Bonds

About bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)

bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one) (PubChem CID 160760292) has the molecular formula C16H24O12 and a molecular weight of 408.36 g/mol. Its IUPAC name is bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one).

Molecular Properties

Compound Namebis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)
PubChem CID160760292
Molecular FormulaC16H24O12
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Namebis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)
SMILESO=C1COCCO1.O=C1COCCO1.O=C1OCCCO1.O=C1OCCCO1
InChIInChI=1S/4C4H6O3/c2*5-4-3-6-1-2-7-4;2*5-4-6-2-1-3-7-4/h4*1-3H2
InChIKeyRXYXHZZIGAVNJJ-UHFFFAOYSA-N
XLogP0.21
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 533646
1,4-dioxan-2-one;hydrate
CID 141120981
1,4-dioxepan-2-one;ethane
CID 91368982
1,3,6,9,12,15-hexaoxacyclooctadecane-10,14-dione
CID 102445385
1,4-dioxacycloheptadecan-2-one
CID 18520727
cyclohexanone;1,4-dioxan-2-one
CID 159417034
1,3,7-trioxecan-2-one
CID 155605643
1,4,7,10,13-pentaoxacyclopentadecane-2,5,9-trione
CID 568388
1,3,8,10-tetraoxacyclotetradecane-2,9-dione
CID 67254769
1,3-dioxolan-2-one
CID 7303
1,4-dioxan-2-one;2-hydroxyacetic acid
CID 67941331
1,3-dioxolane;1,3-dioxolan-2-one
CID 160802648

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)?
The IUPAC name of bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one) (CID 160760292) is bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one).
What is the SMILES notation for bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)?
The canonical SMILES for bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one) is O=C1COCCO1.O=C1COCCO1.O=C1OCCCO1.O=C1OCCCO1.
What is the InChIKey of bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)?
The InChIKey is RXYXHZZIGAVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H6O3/c2*5-4-3-6-1-2-7-4;2*5-4-6-2-1-3-7-4/h4*1-3H2.
What are the key properties of bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)?
bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one) has a molecular weight of 408.36 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one) is sourced from PubChem (CID 160760292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).