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

C12H18O3 — CID 135024927

IUPACmethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C12H18O3/c1-14-11(13)8-7-10-12(15-10)9-5-3-2-4-6-9/h7-10,12H,2-6H2,1H3/b8-7+/t10-,12-/m0/s1
InChIKeyQXIPZTBHRYTXOS-HUAGXHDJSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

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

methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate (PubChem CID 135024927) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
PubChem CID135024927
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C12H18O3/c1-14-11(13)8-7-10-12(15-10)9-5-3-2-4-6-9/h7-10,12H,2-6H2,1H3/b8-7+/t10-,12-/m0/s1
InChIKeyQXIPZTBHRYTXOS-HUAGXHDJSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (2E,6E)-7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate (CID 135024927) is methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1O[C@H]1C1CCCCC1.
What is the InChIKey of methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
The InChIKey is QXIPZTBHRYTXOS-HUAGXHDJSA-N. The full InChI is InChI=1S/C12H18O3/c1-14-11(13)8-7-10-12(15-10)9-5-3-2-4-6-9/h7-10,12H,2-6H2,1H3/b8-7+/t10-,12-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3S)-3-cyclohexyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 135024927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).