3,5-dimethylideneoxan-2-one

C7H8O2 — CID 70671091

IUPAC3,5-dimethylideneoxan-2-one
SMILESC=C1COC(=O)C(=C)C1
InChIInChI=1S/C7H8O2/c1-5-3-6(2)7(8)9-4-5/h1-4H2
InChIKeyRRJIAZZKIJCBAR-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.05
Rot. Bonds

About 3,5-dimethylideneoxan-2-one

3,5-dimethylideneoxan-2-one (PubChem CID 70671091) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3,5-dimethylideneoxan-2-one.

Molecular Properties

Compound Name3,5-dimethylideneoxan-2-one
PubChem CID70671091
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3,5-dimethylideneoxan-2-one
SMILESC=C1COC(=O)C(=C)C1
InChIInChI=1S/C7H8O2/c1-5-3-6(2)7(8)9-4-5/h1-4H2
InChIKeyRRJIAZZKIJCBAR-UHFFFAOYSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylideneoxan-2-one?
The IUPAC name of 3,5-dimethylideneoxan-2-one (CID 70671091) is 3,5-dimethylideneoxan-2-one.
What is the SMILES notation for 3,5-dimethylideneoxan-2-one?
The canonical SMILES for 3,5-dimethylideneoxan-2-one is C=C1COC(=O)C(=C)C1.
What is the InChIKey of 3,5-dimethylideneoxan-2-one?
The InChIKey is RRJIAZZKIJCBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-6(2)7(8)9-4-5/h1-4H2.
What are the key properties of 3,5-dimethylideneoxan-2-one?
3,5-dimethylideneoxan-2-one has a molecular weight of 124.14 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylideneoxan-2-one is sourced from PubChem (CID 70671091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).