(3R,4E)-3-ethyl-4-propylideneoxetan-2-one

C8H12O2 — CID 134892961

IUPAC(3R,4E)-3-ethyl-4-propylideneoxetan-2-one
SMILESCC/C=C1/OC(=O)[C@@H]1CC
InChIInChI=1S/C8H12O2/c1-3-5-7-6(4-2)8(9)10-7/h5-6H,3-4H2,1-2H3/b7-5+/t6-/m1/s1
InChIKeyOFSRUBQYHGLZMT-LUFONEFESA-N
MW140.18 g/mol
LogP1.86
Rot. Bonds2

About (3R,4E)-3-ethyl-4-propylideneoxetan-2-one

(3R,4E)-3-ethyl-4-propylideneoxetan-2-one (PubChem CID 134892961) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3R,4E)-3-ethyl-4-propylideneoxetan-2-one.

Molecular Properties

Compound Name(3R,4E)-3-ethyl-4-propylideneoxetan-2-one
PubChem CID134892961
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3R,4E)-3-ethyl-4-propylideneoxetan-2-one
SMILESCC/C=C1/OC(=O)[C@@H]1CC
InChIInChI=1S/C8H12O2/c1-3-5-7-6(4-2)8(9)10-7/h5-6H,3-4H2,1-2H3/b7-5+/t6-/m1/s1
InChIKeyOFSRUBQYHGLZMT-LUFONEFESA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.86
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-methyl-2-oxetanone
CID 18720715
(3R,4Z)-4-ethylidene-3-methyloxetan-2-one
CID 11205729
(3S,4Z)-4-ethylidene-3-methyloxetan-2-one
CID 11240452
(3R,4E)-4-(2-methylpropylidene)-3-propan-2-yloxetan-2-one
CID 93506668
methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate
CID 134874503
(3R,4E)-3-tert-butyl-4-(2,2-dimethylpropylidene)oxetan-2-one
CID 134893054
(3R,4E)-4-ethylidene-3-methyloxetan-2-one
CID 134893121
(4R)-6-ethyl-4-methyl-3,4-dihydropyran-2-one
CID 135060078
3-ethyl-5-methyl-3H-furan-2-one
CID 10606746
(4Z)-4-ethylidene-3-methyloxetan-2-one
CID 12466067
methyl (3Z)-3-[3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate
CID 12466074
5-(2-methylpropyl)-3H-furan-2-one
CID 15563574

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-3-ethyl-4-propylideneoxetan-2-one?
The IUPAC name of (3R,4E)-3-ethyl-4-propylideneoxetan-2-one (CID 134892961) is (3R,4E)-3-ethyl-4-propylideneoxetan-2-one.
What is the SMILES notation for (3R,4E)-3-ethyl-4-propylideneoxetan-2-one?
The canonical SMILES for (3R,4E)-3-ethyl-4-propylideneoxetan-2-one is CC/C=C1/OC(=O)[C@@H]1CC.
What is the InChIKey of (3R,4E)-3-ethyl-4-propylideneoxetan-2-one?
The InChIKey is OFSRUBQYHGLZMT-LUFONEFESA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-7-6(4-2)8(9)10-7/h5-6H,3-4H2,1-2H3/b7-5+/t6-/m1/s1.
What are the key properties of (3R,4E)-3-ethyl-4-propylideneoxetan-2-one?
(3R,4E)-3-ethyl-4-propylideneoxetan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-3-ethyl-4-propylideneoxetan-2-one is sourced from PubChem (CID 134892961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).