ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate

C12H20O4 — CID 11481582

IUPACethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate
SMILESCCC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC
InChIInChI=1S/C12H20O4/c1-4-6-9-10(7-12(13)15-5-2)16-8-11(9)14-3/h7,9,11H,4-6,8H2,1-3H3/b10-7+/t9-,11-/m1/s1
InChIKeyZANCHTSABXMTGP-DHJNVWGISA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds5

About ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate

ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate (PubChem CID 11481582) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate
PubChem CID11481582
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate
SMILESCCC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC
InChIInChI=1S/C12H20O4/c1-4-6-9-10(7-12(13)15-5-2)16-8-11(9)14-3/h7,9,11H,4-6,8H2,1-3H3/b10-7+/t9-,11-/m1/s1
InChIKeyZANCHTSABXMTGP-DHJNVWGISA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
ethyl (2E)-2-(3-propyloxolan-2-ylidene)acetate
CID 102183917
ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
CID 134970385
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-prop-2-enyloxolan-2-ylidene]acetate
CID 11413488
ethyl (2E)-2-(3-ethyloxolan-2-ylidene)acetate
CID 11593550
methyl (2E)-2-[(3R,4R)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 15923539
methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
CID 101153861
(2S,3R)-4-methoxy-3-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 101955745
[(2R)-2-butyl-5-oxo-2H-furan-3-yl] acetate
CID 102186230
[(2R)-2-(2-methylpropyl)-5-oxo-2H-furan-3-yl] acetate
CID 102186231
[(2R)-2-cyclohexyl-5-oxo-2H-furan-3-yl] acetate
CID 102186232

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate (CID 11481582) is ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate is CCC[C@@H]1/C(=C\C(=O)OCC)OC[C@H]1OC.
What is the InChIKey of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate?
The InChIKey is ZANCHTSABXMTGP-DHJNVWGISA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-9-10(7-12(13)15-5-2)16-8-11(9)14-3/h7,9,11H,4-6,8H2,1-3H3/b10-7+/t9-,11-/m1/s1.
What are the key properties of ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate?
ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3S,4S)-4-methoxy-3-propyloxolan-2-ylidene]acetate is sourced from PubChem (CID 11481582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).