methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate

C12H18O4 — CID 178184659

IUPACmethyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate
SMILESC=C1C[C@H](CCC(=O)OC)O[C@H]1CCC=O
InChIInChI=1S/C12H18O4/c1-9-8-10(5-6-12(14)15-2)16-11(9)4-3-7-13/h7,10-11H,1,3-6,8H2,2H3/t10-,11-/m0/s1
InChIKeySNFCZIHKSOWYLS-QWRGUYRKSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds6

About methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate

methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate (PubChem CID 178184659) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate
PubChem CID178184659
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate
SMILESC=C1C[C@H](CCC(=O)OC)O[C@H]1CCC=O
InChIInChI=1S/C12H18O4/c1-9-8-10(5-6-12(14)15-2)16-11(9)4-3-7-13/h7,10-11H,1,3-6,8H2,2H3/t10-,11-/m0/s1
InChIKeySNFCZIHKSOWYLS-QWRGUYRKSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate (CID 178184659) is methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate is C=C1C[C@H](CCC(=O)OC)O[C@H]1CCC=O.
What is the InChIKey of methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate?
The InChIKey is SNFCZIHKSOWYLS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-8-10(5-6-12(14)15-2)16-11(9)4-3-7-13/h7,10-11H,1,3-6,8H2,2H3/t10-,11-/m0/s1.
What are the key properties of methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate?
methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate has a molecular weight of 226.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5S)-4-methylidene-5-(3-oxopropyl)oxolan-2-yl]propanoate is sourced from PubChem (CID 178184659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).