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

C6H8O2 — CID 134893121

IUPAC(3R,4E)-4-ethylidene-3-methyloxetan-2-one
SMILESC/C=C1/OC(=O)[C@@H]1C
InChIInChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-4H,1-2H3/b5-3+/t4-/m1/s1
InChIKeyCMSUQAHYZQWEKF-OFWOHVDASA-N
MW112.13 g/mol
LogP1.08
Rot. Bonds

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

(3R,4E)-4-ethylidene-3-methyloxetan-2-one (PubChem CID 134893121) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (3R,4E)-4-ethylidene-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4E)-4-ethylidene-3-methyloxetan-2-one
PubChem CID134893121
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(3R,4E)-4-ethylidene-3-methyloxetan-2-one
SMILESC/C=C1/OC(=O)[C@@H]1C
InChIInChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-4H,1-2H3/b5-3+/t4-/m1/s1
InChIKeyCMSUQAHYZQWEKF-OFWOHVDASA-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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Related Compounds

(4E)-4-ethylidene-3-methyloxetan-2-one
CID 18720715
(3Z,6Z)-3,6-di(ethylidene)-5-hydroxy-1,4-dioxan-2-one
CID 146553663
3-ethylideneoxiran-2-ol
CID 123227088
(3S,5E)-3-amino-5-ethylideneoxolan-2-one
CID 45078781
CID 59911829
CID 59911829
5-methyl-1,3,2-dioxathiane-4,6-dione
CID 90716489
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
8-methoxy-4-methyl-4H-isochromene-1,3-dione
CID 11790367
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-ethylidene-3-methyloxetan-2-one?
The IUPAC name of (3R,4E)-4-ethylidene-3-methyloxetan-2-one (CID 134893121) is (3R,4E)-4-ethylidene-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4E)-4-ethylidene-3-methyloxetan-2-one?
The canonical SMILES for (3R,4E)-4-ethylidene-3-methyloxetan-2-one is C/C=C1/OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4E)-4-ethylidene-3-methyloxetan-2-one?
The InChIKey is CMSUQAHYZQWEKF-OFWOHVDASA-N. The full InChI is InChI=1S/C6H8O2/c1-3-5-4(2)6(7)8-5/h3-4H,1-2H3/b5-3+/t4-/m1/s1.
What are the key properties of (3R,4E)-4-ethylidene-3-methyloxetan-2-one?
(3R,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 (3R,4E)-4-ethylidene-3-methyloxetan-2-one is sourced from PubChem (CID 134893121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).