2-methylideneoxan-3-one

C6H8O2 — CID 163627790

IUPAC2-methylideneoxan-3-one
SMILESC=C1OCCCC1=O
InChIInChI=1S/C6H8O2/c1-5-6(7)3-2-4-8-5/h1-4H2
InChIKeyHTMVENAXHZCZFW-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About 2-methylideneoxan-3-one

2-methylideneoxan-3-one (PubChem CID 163627790) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methylideneoxan-3-one.

Molecular Properties

Compound Name2-methylideneoxan-3-one
PubChem CID163627790
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methylideneoxan-3-one
SMILESC=C1OCCCC1=O
InChIInChI=1S/C6H8O2/c1-5-6(7)3-2-4-8-5/h1-4H2
InChIKeyHTMVENAXHZCZFW-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

5-Ethoxyhex-5-ene-2,4-dione
CID 89819809
2-Ethoxyhex-1-en-3-one
CID 13040570
2-Methoxy-1-hexen-3-one
CID 24976898
6-Methylideneoxan-3-one
CID 141778125

Frequently Asked Questions

What is the IUPAC name of 2-methylideneoxan-3-one?
The IUPAC name of 2-methylideneoxan-3-one (CID 163627790) is 2-methylideneoxan-3-one.
What is the SMILES notation for 2-methylideneoxan-3-one?
The canonical SMILES for 2-methylideneoxan-3-one is C=C1OCCCC1=O.
What is the InChIKey of 2-methylideneoxan-3-one?
The InChIKey is HTMVENAXHZCZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5-6(7)3-2-4-8-5/h1-4H2.
What are the key properties of 2-methylideneoxan-3-one?
2-methylideneoxan-3-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 2-methylideneoxan-3-one is sourced from PubChem (CID 163627790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).