5-ethoxy-5-methyl-3-methylideneoxolan-2-one

C8H12O3 — CID 162399203

IUPAC5-ethoxy-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)(OCC)OC1=O
InChIInChI=1S/C8H12O3/c1-4-10-8(3)5-6(2)7(9)11-8/h2,4-5H2,1,3H3
InChIKeyUQRXEKCLFDTNRT-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.24
Rot. Bonds2

About 5-ethoxy-5-methyl-3-methylideneoxolan-2-one

5-ethoxy-5-methyl-3-methylideneoxolan-2-one (PubChem CID 162399203) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5-ethoxy-5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-ethoxy-5-methyl-3-methylideneoxolan-2-one
PubChem CID162399203
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name5-ethoxy-5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)(OCC)OC1=O
InChIInChI=1S/C8H12O3/c1-4-10-8(3)5-6(2)7(9)11-8/h2,4-5H2,1,3H3
InChIKeyUQRXEKCLFDTNRT-UHFFFAOYSA-N
XLogP1.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of 5-ethoxy-5-methyl-3-methylideneoxolan-2-one (CID 162399203) is 5-ethoxy-5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for 5-ethoxy-5-methyl-3-methylideneoxolan-2-one is C=C1CC(C)(OCC)OC1=O.
What is the InChIKey of 5-ethoxy-5-methyl-3-methylideneoxolan-2-one?
The InChIKey is UQRXEKCLFDTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-10-8(3)5-6(2)7(9)11-8/h2,4-5H2,1,3H3.
What are the key properties of 5-ethoxy-5-methyl-3-methylideneoxolan-2-one?
5-ethoxy-5-methyl-3-methylideneoxolan-2-one has a molecular weight of 156.18 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 162399203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).