ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate

C12H18O4 — CID 170616275

IUPACethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCC(C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(13)16-12/h4,9H,1,5-8H2,2-3H3/t9?,12-/m1/s1
InChIKeyLZOVDUPGCFIFRH-FFFFSGIJSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate

ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate (PubChem CID 170616275) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
PubChem CID170616275
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCC(C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(13)16-12/h4,9H,1,5-8H2,2-3H3/t9?,12-/m1/s1
InChIKeyLZOVDUPGCFIFRH-FFFFSGIJSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
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 ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
The IUPAC name of ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate (CID 170616275) is ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate is C=CC[C@]1(C(=O)OCC)CCC(C)C(=O)O1.
What is the InChIKey of ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
The InChIKey is LZOVDUPGCFIFRH-FFFFSGIJSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(13)16-12/h4,9H,1,5-8H2,2-3H3/t9?,12-/m1/s1.
What are the key properties of ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 170616275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).