5-ethyl-3-methylideneoxan-2-one

C8H12O2 — CID 54304882

IUPAC5-ethyl-3-methylideneoxan-2-one
SMILESC=C1CC(CC)COC1=O
InChIInChI=1S/C8H12O2/c1-3-7-4-6(2)8(9)10-5-7/h7H,2-5H2,1H3
InChIKeySGUMGCDVBNDTJW-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds1

About 5-ethyl-3-methylideneoxan-2-one

5-ethyl-3-methylideneoxan-2-one (PubChem CID 54304882) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 5-ethyl-3-methylideneoxan-2-one.

Molecular Properties

Compound Name5-ethyl-3-methylideneoxan-2-one
PubChem CID54304882
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name5-ethyl-3-methylideneoxan-2-one
SMILESC=C1CC(CC)COC1=O
InChIInChI=1S/C8H12O2/c1-3-7-4-6(2)8(9)10-5-7/h7H,2-5H2,1H3
InChIKeySGUMGCDVBNDTJW-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methylideneoxan-2-one?
The IUPAC name of 5-ethyl-3-methylideneoxan-2-one (CID 54304882) is 5-ethyl-3-methylideneoxan-2-one.
What is the SMILES notation for 5-ethyl-3-methylideneoxan-2-one?
The canonical SMILES for 5-ethyl-3-methylideneoxan-2-one is C=C1CC(CC)COC1=O.
What is the InChIKey of 5-ethyl-3-methylideneoxan-2-one?
The InChIKey is SGUMGCDVBNDTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-7-4-6(2)8(9)10-5-7/h7H,2-5H2,1H3.
What are the key properties of 5-ethyl-3-methylideneoxan-2-one?
5-ethyl-3-methylideneoxan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methylideneoxan-2-one is sourced from PubChem (CID 54304882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).