1,4-dioxepan-2-one;ethane

C7H14O3 — CID 91368982

IUPAC1,4-dioxepan-2-one;ethane
SMILESCC.O=C1COCCCO1
InChIInChI=1S/C5H8O3.C2H6/c6-5-4-7-2-1-3-8-5;1-2/h1-4H2;1-2H3
InChIKeyGGJOVAGLRORFCF-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.98
Rot. Bonds

About 1,4-dioxepan-2-one;ethane

1,4-dioxepan-2-one;ethane (PubChem CID 91368982) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,4-dioxepan-2-one;ethane.

Molecular Properties

Compound Name1,4-dioxepan-2-one;ethane
PubChem CID91368982
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name1,4-dioxepan-2-one;ethane
SMILESCC.O=C1COCCCO1
InChIInChI=1S/C5H8O3.C2H6/c6-5-4-7-2-1-3-8-5;1-2/h1-4H2;1-2H3
InChIKeyGGJOVAGLRORFCF-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxacycloheptadecan-2-one
CID 18520727
bis(1,3-dioxan-2-one);bis(1,4-dioxan-2-one)
CID 160760292
1,3,6,9,12,15-hexaoxacyclooctadecane-10,14-dione
CID 102445385
1,4-dioxan-2-one;hydrate
CID 141120981
1,4,7,10-tetraoxacyclododecan-2-one
CID 533646
1,5-dioxecane-2,4-dione
CID 11708136
1,5-dioxacycloheptadecane-2,4-dione
CID 11708817
1,5,29,33-tetraoxacyclohexapentacontane-2,4,30,32-tetrone
CID 102188033
cyclohexanone;1,4-dioxan-2-one
CID 159417034
1,5-dioxacycloheptadecan-6-one
CID 101379829
1,3,7-trioxecan-2-one
CID 155605643
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

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxepan-2-one;ethane?
The IUPAC name of 1,4-dioxepan-2-one;ethane (CID 91368982) is 1,4-dioxepan-2-one;ethane.
What is the SMILES notation for 1,4-dioxepan-2-one;ethane?
The canonical SMILES for 1,4-dioxepan-2-one;ethane is CC.O=C1COCCCO1.
What is the InChIKey of 1,4-dioxepan-2-one;ethane?
The InChIKey is GGJOVAGLRORFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C2H6/c6-5-4-7-2-1-3-8-5;1-2/h1-4H2;1-2H3.
What are the key properties of 1,4-dioxepan-2-one;ethane?
1,4-dioxepan-2-one;ethane has a molecular weight of 146.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxepan-2-one;ethane is sourced from PubChem (CID 91368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).