methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate

C12H20O4 — CID 10728043

IUPACmethyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate
SMILESC=CCO[C@H]1CCCO[C@@H]1CCC(=O)OC
InChIInChI=1S/C12H20O4/c1-3-8-15-10-5-4-9-16-11(10)6-7-12(13)14-2/h3,10-11H,1,4-9H2,2H3/t10-,11+/m0/s1
InChIKeyFOZWSLUCLIJUDL-WDEREUQCSA-N
MW228.29 g/mol
LogP1.69
Rot. Bonds6

About methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate

methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate (PubChem CID 10728043) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate
PubChem CID10728043
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate
SMILESC=CCO[C@H]1CCCO[C@@H]1CCC(=O)OC
InChIInChI=1S/C12H20O4/c1-3-8-15-10-5-4-9-16-11(10)6-7-12(13)14-2/h3,10-11H,1,4-9H2,2H3/t10-,11+/m0/s1
InChIKeyFOZWSLUCLIJUDL-WDEREUQCSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate (CID 10728043) is methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate is C=CCO[C@H]1CCCO[C@@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate?
The InChIKey is FOZWSLUCLIJUDL-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-8-15-10-5-4-9-16-11(10)6-7-12(13)14-2/h3,10-11H,1,4-9H2,2H3/t10-,11+/m0/s1.
What are the key properties of methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate?
methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate has a molecular weight of 228.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S)-3-prop-2-enoxyoxan-2-yl]propanoate is sourced from PubChem (CID 10728043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).