3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one

C10H12O5 — CID 70936460

IUPAC3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one
SMILESCC1CC(O/C=C2\CCOC2=O)OC1=O
InChIInChI=1S/C10H12O5/c1-6-4-8(15-9(6)11)14-5-7-2-3-13-10(7)12/h5-6,8H,2-4H2,1H3/b7-5+
InChIKeyOAQOJLGTZLDQRT-FNORWQNLSA-N
MW212.20 g/mol
LogP0.74
Rot. Bonds2

About 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one

3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one (PubChem CID 70936460) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one.

Molecular Properties

Compound Name3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one
PubChem CID70936460
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one
SMILESCC1CC(O/C=C2\CCOC2=O)OC1=O
InChIInChI=1S/C10H12O5/c1-6-4-8(15-9(6)11)14-5-7-2-3-13-10(7)12/h5-6,8H,2-4H2,1H3/b7-5+
InChIKeyOAQOJLGTZLDQRT-FNORWQNLSA-N
XLogP0.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one?
The IUPAC name of 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one (CID 70936460) is 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one.
What is the SMILES notation for 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one?
The canonical SMILES for 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one is CC1CC(O/C=C2\CCOC2=O)OC1=O.
What is the InChIKey of 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one?
The InChIKey is OAQOJLGTZLDQRT-FNORWQNLSA-N. The full InChI is InChI=1S/C10H12O5/c1-6-4-8(15-9(6)11)14-5-7-2-3-13-10(7)12/h5-6,8H,2-4H2,1H3/b7-5+.
What are the key properties of 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one?
3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one has a molecular weight of 212.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]oxolan-2-one is sourced from PubChem (CID 70936460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).