methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate

C10H12O6 — CID 134874503

IUPACmethyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate
SMILESCOC(=O)C/C=C1/OC(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C10H12O6/c1-14-8(11)4-3-7-6(10(13)16-7)5-9(12)15-2/h3,6H,4-5H2,1-2H3/b7-3+/t6-/m1/s1
InChIKeyKWKIZCQTTXIUGC-BTJAISLDSA-N
MW228.20 g/mol
LogP0.17
Rot. Bonds4

About methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate

methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate (PubChem CID 134874503) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate
PubChem CID134874503
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namemethyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate
SMILESCOC(=O)C/C=C1/OC(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C10H12O6/c1-14-8(11)4-3-7-6(10(13)16-7)5-9(12)15-2/h3,6H,4-5H2,1-2H3/b7-3+/t6-/m1/s1
InChIKeyKWKIZCQTTXIUGC-BTJAISLDSA-N
XLogP0.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate?
The IUPAC name of methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate (CID 134874503) is methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate.
What is the SMILES notation for methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate?
The canonical SMILES for methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate is COC(=O)C/C=C1/OC(=O)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate?
The InChIKey is KWKIZCQTTXIUGC-BTJAISLDSA-N. The full InChI is InChI=1S/C10H12O6/c1-14-8(11)4-3-7-6(10(13)16-7)5-9(12)15-2/h3,6H,4-5H2,1-2H3/b7-3+/t6-/m1/s1.
What are the key properties of methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate?
methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate has a molecular weight of 228.20 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(3R)-3-(2-methoxy-2-oxoethyl)-4-oxooxetan-2-ylidene]propanoate is sourced from PubChem (CID 134874503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).