methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate

C13H20O5 — CID 134922948

IUPACmethyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C(\C)O[C@H]1CCCO[C@@H]1CCC=O
InChIInChI=1S/C13H20O5/c1-10(9-13(15)16-2)18-12-6-4-8-17-11(12)5-3-7-14/h7,9,11-12H,3-6,8H2,1-2H3/b10-9+/t11-,12+/m1/s1
InChIKeyYUIZSABHMHZMNF-ZGFRAZBVSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds6

About methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate

methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate (PubChem CID 134922948) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate
PubChem CID134922948
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C(\C)O[C@H]1CCCO[C@@H]1CCC=O
InChIInChI=1S/C13H20O5/c1-10(9-13(15)16-2)18-12-6-4-8-17-11(12)5-3-7-14/h7,9,11-12H,3-6,8H2,1-2H3/b10-9+/t11-,12+/m1/s1
InChIKeyYUIZSABHMHZMNF-ZGFRAZBVSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate 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

[2-(hydroxymethyl)oxan-3-yl] acetate
CID 164943022
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
(3-prop-2-enoyloxyoxan-2-yl)methyl prop-2-enoate
CID 137428547
[(2S,3R)-2-phenacyloxan-3-yl] acetate
CID 101372581
[3-(2-methylprop-2-enoyloxy)oxan-2-yl]methyl 2-methylprop-2-enoate
CID 129143087
[2-(hydroxymethyl)oxan-3-yl] N-tert-butylcarbamate
CID 123415309
methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
2-(oxolan-2-yl)ethanol;propan-2-one
CID 70356947
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
(2S,3R)-3-ethenoxy-2-(2-methylprop-2-enyl)oxane
CID 102446457

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate (CID 134922948) is methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate is COC(=O)/C=C(\C)O[C@H]1CCCO[C@@H]1CCC=O.
What is the InChIKey of methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate?
The InChIKey is YUIZSABHMHZMNF-ZGFRAZBVSA-N. The full InChI is InChI=1S/C13H20O5/c1-10(9-13(15)16-2)18-12-6-4-8-17-11(12)5-3-7-14/h7,9,11-12H,3-6,8H2,1-2H3/b10-9+/t11-,12+/m1/s1.
What are the key properties of methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate?
methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3S)-2-(3-oxopropyl)oxan-3-yl]oxybut-2-enoate is sourced from PubChem (CID 134922948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).