[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate

C12H20O4 — CID 142978629

IUPAC[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CO[C@H](CC)[C@@H]1OCC
InChIInChI=1S/C12H20O4/c1-5-9-11(14-6-2)10(7-15-9)16-12(13)8(3)4/h9-11H,3,5-7H2,1-2,4H3/t9-,10?,11+/m1/s1
InChIKeyFXSBQULZUBBQOT-FBKFWFMHSA-N
MW228.29 g/mol
LogP1.69
Rot. Bonds5

About [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate

[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate (PubChem CID 142978629) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate
PubChem CID142978629
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CO[C@H](CC)[C@@H]1OCC
InChIInChI=1S/C12H20O4/c1-5-9-11(14-6-2)10(7-15-9)16-12(13)8(3)4/h9-11H,3,5-7H2,1-2,4H3/t9-,10?,11+/m1/s1
InChIKeyFXSBQULZUBBQOT-FBKFWFMHSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
CID 89381495
(6-ethoxy-1,4,7-trioxonan-2-yl) 2-methylprop-2-enoate
CID 138705758
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
(3,4-diethoxycyclohexyl) 2-methylprop-2-enoate
CID 174980293
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[3-(2-adamantyloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
CID 89381934
ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate
CID 14283533
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate (CID 142978629) is [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CO[C@H](CC)[C@@H]1OCC.
What is the InChIKey of [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate?
The InChIKey is FXSBQULZUBBQOT-FBKFWFMHSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9-11(14-6-2)10(7-15-9)16-12(13)8(3)4/h9-11H,3,5-7H2,1-2,4H3/t9-,10?,11+/m1/s1.
What are the key properties of [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate?
[(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-ethoxy-5-ethyloxolan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 142978629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).