3-methylideneoxan-2-one

C6H8O2 — CID 642754

IUPAC3-methylideneoxan-2-one
SMILESC=C1CCCOC1=O
InChIInChI=1S/C6H8O2/c1-5-3-2-4-8-6(5)7/h1-4H2
InChIKeyYGDKIQZYHCUZIC-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About 3-methylideneoxan-2-one

3-methylideneoxan-2-one (PubChem CID 642754) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methylideneoxan-2-one.

Molecular Properties

Compound Name3-methylideneoxan-2-one
PubChem CID642754
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methylideneoxan-2-one
SMILESC=C1CCCOC1=O
InChIInChI=1S/C6H8O2/c1-5-3-2-4-8-6(5)7/h1-4H2
InChIKeyYGDKIQZYHCUZIC-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-propylacrylate
CID 11844669
Ethyl 2-methylidenehex-5-enoate
CID 10855685
Ethyl 2-methylene-5-oxopentanoate
CID 11105594
Methyl 2-methylidenepentanoate
CID 12684701
(3E)-3-ethylideneoxan-2-one
CID 13205459
Ethyl 4-methyl-2-methylidenepent-4-enoate
CID 13706995
4,5-Dimethyl-3-methylenetetrahydro-2h-pyran-2-one
CID 59460105
gamma-Methylidene-delta-valerolactone
CID 102256484
1-Fluoroethyl 2-methylidenepentanoate
CID 174426494
methyl 3,4-dihydro-2H-pyran-5-carboxylate
CID 10012000
3-Ethenylideneoxan-2-one
CID 53235610
3,4-Dimethylenepentane-5-olide
CID 129846587

Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxan-2-one?
The IUPAC name of 3-methylideneoxan-2-one (CID 642754) is 3-methylideneoxan-2-one.
What is the SMILES notation for 3-methylideneoxan-2-one?
The canonical SMILES for 3-methylideneoxan-2-one is C=C1CCCOC1=O.
What is the InChIKey of 3-methylideneoxan-2-one?
The InChIKey is YGDKIQZYHCUZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5-3-2-4-8-6(5)7/h1-4H2.
What are the key properties of 3-methylideneoxan-2-one?
3-methylideneoxan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxan-2-one is sourced from PubChem (CID 642754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).