methyl (2R,3R)-3-octyloxirane-2-carboxylate

C12H22O3 — CID 134894079

IUPACmethyl (2R,3R)-3-octyloxirane-2-carboxylate
SMILESCCCCCCCC[C@H]1O[C@H]1C(=O)OC
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-10-11(15-10)12(13)14-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyRBTVOOSVTRXWKH-GHMZBOCLSA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds8

About methyl (2R,3R)-3-octyloxirane-2-carboxylate

methyl (2R,3R)-3-octyloxirane-2-carboxylate (PubChem CID 134894079) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl (2R,3R)-3-octyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-octyloxirane-2-carboxylate
PubChem CID134894079
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl (2R,3R)-3-octyloxirane-2-carboxylate
SMILESCCCCCCCC[C@H]1O[C@H]1C(=O)OC
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-10-11(15-10)12(13)14-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyRBTVOOSVTRXWKH-GHMZBOCLSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
CID 11817381
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
methyl 3-(4-hydroxy-3,3-dimethyloctyl)oxirane-2-carboxylate
CID 143946985
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-octyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-octyloxirane-2-carboxylate (CID 134894079) is methyl (2R,3R)-3-octyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-octyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-octyloxirane-2-carboxylate is CCCCCCCC[C@H]1O[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-octyloxirane-2-carboxylate?
The InChIKey is RBTVOOSVTRXWKH-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-10-11(15-10)12(13)14-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-3-octyloxirane-2-carboxylate?
methyl (2R,3R)-3-octyloxirane-2-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-octyloxirane-2-carboxylate is sourced from PubChem (CID 134894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).