methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate

C13H22O3 — CID 54551032

IUPACmethyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H22O3/c1-13(9-8-11(14)15-2)12(16-13)10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyZJXWVUKGAQOBHR-CHWSQXEVSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate

methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate (PubChem CID 54551032) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate
PubChem CID54551032
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H22O3/c1-13(9-8-11(14)15-2)12(16-13)10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyZJXWVUKGAQOBHR-CHWSQXEVSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate (CID 54551032) is methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate is COC(=O)CC[C@@]1(C)O[C@@H]1C1CCCCC1.
What is the InChIKey of methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate?
The InChIKey is ZJXWVUKGAQOBHR-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(9-8-11(14)15-2)12(16-13)10-6-4-3-5-7-10/h10,12H,3-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate?
methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate has a molecular weight of 226.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate is sourced from PubChem (CID 54551032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).