methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate

C12H20O3 — CID 23258279

IUPACmethyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1O[C@H]1CCCCCC
InChIInChI=1S/C12H20O3/c1-4-5-6-7-8-10-11(15-10)9(2)12(13)14-3/h10-11H,2,4-8H2,1,3H3/t10-,11-/m0/s1
InChIKeyPMDVNOZPZVTYGE-QWRGUYRKSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate

methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate (PubChem CID 23258279) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
PubChem CID23258279
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1O[C@H]1CCCCCC
InChIInChI=1S/C12H20O3/c1-4-5-6-7-8-10-11(15-10)9(2)12(13)14-3/h10-11H,2,4-8H2,1,3H3/t10-,11-/m0/s1
InChIKeyPMDVNOZPZVTYGE-QWRGUYRKSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate (CID 23258279) is methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1O[C@H]1CCCCCC.
What is the InChIKey of methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
The InChIKey is PMDVNOZPZVTYGE-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-7-8-10-11(15-10)9(2)12(13)14-3/h10-11H,2,4-8H2,1,3H3/t10-,11-/m0/s1.
What are the key properties of methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate?
methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 23258279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).