(4E)-4-ethylidene-3-methyloxetan-2-one

C6H8O2 — CID 18720715

IUPAC(4E)-4-ethylidene-3-methyloxetan-2-one
SMILESC/C=C1/OC(=O)C1C
InChIInChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-4H,1-2H3/b5-3+
InChIKeyCMSUQAHYZQWEKF-HWKANZROSA-N
MW112.13 g/mol
LogP1.08
Rot. Bonds

About (4E)-4-ethylidene-3-methyloxetan-2-one

(4E)-4-ethylidene-3-methyloxetan-2-one (PubChem CID 18720715) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (4E)-4-ethylidene-3-methyloxetan-2-one.

Molecular Properties

Compound Name(4E)-4-ethylidene-3-methyloxetan-2-one
PubChem CID18720715
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(4E)-4-ethylidene-3-methyloxetan-2-one
SMILESC/C=C1/OC(=O)C1C
InChIInChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-4H,1-2H3/b5-3+
InChIKeyCMSUQAHYZQWEKF-HWKANZROSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidene-3-methyloxetan-2-one?
The IUPAC name of (4E)-4-ethylidene-3-methyloxetan-2-one (CID 18720715) is (4E)-4-ethylidene-3-methyloxetan-2-one.
What is the SMILES notation for (4E)-4-ethylidene-3-methyloxetan-2-one?
The canonical SMILES for (4E)-4-ethylidene-3-methyloxetan-2-one is C/C=C1/OC(=O)C1C.
What is the InChIKey of (4E)-4-ethylidene-3-methyloxetan-2-one?
The InChIKey is CMSUQAHYZQWEKF-HWKANZROSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-4H,1-2H3/b5-3+.
What are the key properties of (4E)-4-ethylidene-3-methyloxetan-2-one?
(4E)-4-ethylidene-3-methyloxetan-2-one has a molecular weight of 112.13 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidene-3-methyloxetan-2-one is sourced from PubChem (CID 18720715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).