(3Z)-3-ethylideneoxolan-2-one

C6H8O2 — CID 10011866

IUPAC(3Z)-3-ethylideneoxolan-2-one
SMILESC/C=C1/CCOC1=O
InChIInChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h2H,3-4H2,1H3/b5-2-
InChIKeyIDXLALZVWZGIDG-DJWKRKHSSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About (3Z)-3-ethylideneoxolan-2-one

(3Z)-3-ethylideneoxolan-2-one (PubChem CID 10011866) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (3Z)-3-ethylideneoxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-ethylideneoxolan-2-one
PubChem CID10011866
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(3Z)-3-ethylideneoxolan-2-one
SMILESC/C=C1/CCOC1=O
InChIInChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h2H,3-4H2,1H3/b5-2-
InChIKeyIDXLALZVWZGIDG-DJWKRKHSSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
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

Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2,3-Anhydromevalonic acid
CID 557445
3,5-Dimethylfuran-2(5H)-one
CID 318158
Tributyl prop-1-ene-1,2,3-tricarboxylate
CID 94813
Tributyl aconitate
CID 5370335
Tributyl (1E)-1-propene-1,2,3-tricarboxylate
CID 6538445
triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692
4-Ethyl-2(5H)-furanone
CID 12224251
3-Ethylfuran-2,5-dione
CID 13783591
(3E)-3-ethylidenedihydrofuran-2(3H)-one
CID 642784

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylideneoxolan-2-one?
The IUPAC name of (3Z)-3-ethylideneoxolan-2-one (CID 10011866) is (3Z)-3-ethylideneoxolan-2-one.
What is the SMILES notation for (3Z)-3-ethylideneoxolan-2-one?
The canonical SMILES for (3Z)-3-ethylideneoxolan-2-one is C/C=C1/CCOC1=O.
What is the InChIKey of (3Z)-3-ethylideneoxolan-2-one?
The InChIKey is IDXLALZVWZGIDG-DJWKRKHSSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h2H,3-4H2,1H3/b5-2-.
What are the key properties of (3Z)-3-ethylideneoxolan-2-one?
(3Z)-3-ethylideneoxolan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylideneoxolan-2-one is sourced from PubChem (CID 10011866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).