ethane;3-methylideneoxolan-2-one

C7H12O2 — CID 90917260

IUPACethane;3-methylideneoxolan-2-one
SMILESC=C1CCOC1=O.CC
InChIInChI=1S/C5H6O2.C2H6/c1-4-2-3-7-5(4)6;1-2/h1-3H2;1-2H3
InChIKeySTNIOPJXAVTKSP-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds

About ethane;3-methylideneoxolan-2-one

ethane;3-methylideneoxolan-2-one (PubChem CID 90917260) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is ethane;3-methylideneoxolan-2-one.

Molecular Properties

Compound Nameethane;3-methylideneoxolan-2-one
PubChem CID90917260
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nameethane;3-methylideneoxolan-2-one
SMILESC=C1CCOC1=O.CC
InChIInChI=1S/C5H6O2.C2H6/c1-4-2-3-7-5(4)6;1-2/h1-3H2;1-2H3
InChIKeySTNIOPJXAVTKSP-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
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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Related Compounds

alpha-Methylene butyrolactone
CID 68352
Itaconic Anhydride
CID 75110
Dibutyl itaconate
CID 75080
Ethyl itaconate
CID 75481
Ethyl 2-methylidenebutanoate
CID 291416
Butanoic acid, 2-methylene-, methyl ester
CID 75120
gamma-Methyl-alpha-methylene-gamma-butyrolactone
CID 99939
3-Methyl-3-buten-1-yl 2-methyl-2-propenoate
CID 10558828
(5S)-5-methyl-3-methylideneoxolan-2-one
CID 12303377
(3E)-3-(trimethylsilyloxymethylidene)oxolan-2-one
CID 12712905
2(3H)-Furanone, dihydro-4-methyl-3-methylene-, (R)-
CID 11815838
(5R)-5-methyl-3-methylideneoxolan-2-one
CID 12303376

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylideneoxolan-2-one?
The IUPAC name of ethane;3-methylideneoxolan-2-one (CID 90917260) is ethane;3-methylideneoxolan-2-one.
What is the SMILES notation for ethane;3-methylideneoxolan-2-one?
The canonical SMILES for ethane;3-methylideneoxolan-2-one is C=C1CCOC1=O.CC.
What is the InChIKey of ethane;3-methylideneoxolan-2-one?
The InChIKey is STNIOPJXAVTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.C2H6/c1-4-2-3-7-5(4)6;1-2/h1-3H2;1-2H3.
What are the key properties of ethane;3-methylideneoxolan-2-one?
ethane;3-methylideneoxolan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylideneoxolan-2-one is sourced from PubChem (CID 90917260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).