3-methylideneoxan-2-one;oxan-2-one

C11H16O4 — CID 157417419

IUPAC3-methylideneoxan-2-one;oxan-2-one
SMILESC=C1CCCOC1=O.O=C1CCCCO1
InChIInChI=1S/C6H8O2.C5H8O2/c1-5-3-2-4-8-6(5)7;6-5-3-1-2-4-7-5/h1-4H2;1-4H2
InChIKeyBOZZFDJGBUJFKK-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds

About 3-methylideneoxan-2-one;oxan-2-one

3-methylideneoxan-2-one;oxan-2-one (PubChem CID 157417419) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-methylideneoxan-2-one;oxan-2-one.

Molecular Properties

Compound Name3-methylideneoxan-2-one;oxan-2-one
PubChem CID157417419
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-methylideneoxan-2-one;oxan-2-one
SMILESC=C1CCCOC1=O.O=C1CCCCO1
InChIInChI=1S/C6H8O2.C5H8O2/c1-5-3-2-4-8-6(5)7;6-5-3-1-2-4-7-5/h1-4H2;1-4H2
InChIKeyBOZZFDJGBUJFKK-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylideneoxepan-2-one
CID 13113479
3-methylidene-oxacyclotetradecan-2-one
CID 14815029
bis(1,6-dioxacyclododecane-7,12-dione);1,4-dioxecane-5,10-dione;ethene
CID 159713832
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
(213C)oxolan-2-one
CID 175700736
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
oxolan-2-one;yttrium
CID 157257098
oxolan-2-one;silver
CID 175854718
1,5-dioxacycloheptadecan-6-one
CID 101379829

Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxan-2-one;oxan-2-one?
The IUPAC name of 3-methylideneoxan-2-one;oxan-2-one (CID 157417419) is 3-methylideneoxan-2-one;oxan-2-one.
What is the SMILES notation for 3-methylideneoxan-2-one;oxan-2-one?
The canonical SMILES for 3-methylideneoxan-2-one;oxan-2-one is C=C1CCCOC1=O.O=C1CCCCO1.
What is the InChIKey of 3-methylideneoxan-2-one;oxan-2-one?
The InChIKey is BOZZFDJGBUJFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C5H8O2/c1-5-3-2-4-8-6(5)7;6-5-3-1-2-4-7-5/h1-4H2;1-4H2.
What are the key properties of 3-methylideneoxan-2-one;oxan-2-one?
3-methylideneoxan-2-one;oxan-2-one has a molecular weight of 212.24 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxan-2-one;oxan-2-one is sourced from PubChem (CID 157417419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).