3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one

C12H18O4 — CID 158117388

IUPAC3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one
SMILESC=C1CCOC1=O.CCC1(C)CCOC1=O
InChIInChI=1S/C7H12O2.C5H6O2/c1-3-7(2)4-5-9-6(7)8;1-4-2-3-7-5(4)6/h3-5H2,1-2H3;1-3H2
InChIKeyFREHWUDPNOGOQB-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds1

About 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one

3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one (PubChem CID 158117388) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one.

Molecular Properties

Compound Name3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one
PubChem CID158117388
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one
SMILESC=C1CCOC1=O.CCC1(C)CCOC1=O
InChIInChI=1S/C7H12O2.C5H6O2/c1-3-7(2)4-5-9-6(7)8;1-4-2-3-7-5(4)6/h3-5H2,1-2H3;1-3H2
InChIKeyFREHWUDPNOGOQB-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one?
The IUPAC name of 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one (CID 158117388) is 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one.
What is the SMILES notation for 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one?
The canonical SMILES for 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one is C=C1CCOC1=O.CCC1(C)CCOC1=O.
What is the InChIKey of 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one?
The InChIKey is FREHWUDPNOGOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H6O2/c1-3-7(2)4-5-9-6(7)8;1-4-2-3-7-5(4)6/h3-5H2,1-2H3;1-3H2.
What are the key properties of 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one?
3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one is sourced from PubChem (CID 158117388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).