oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate

C13H24O3 — CID 169441031

IUPACoxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC1CO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2
InChIKeyFZBIESPTFIVNEJ-KIJKOTCYSA-N
MW247.45 g/mol
LogP3.07
Rot. Bonds11

About oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate

oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate (PubChem CID 169441031) has the molecular formula C13H24O3 and a molecular weight of 247.45 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate
PubChem CID169441031
Molecular FormulaC13H24O3
Molecular Weight247.45 g/mol
Exact Mass247.29
IUPAC Nameoxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC1CO1
InChIInChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2
InChIKeyFZBIESPTFIVNEJ-KIJKOTCYSA-N
XLogP3.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 53.07
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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Related Compounds

oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
[2-(oxiran-2-ylmethoxy)-2-oxoethyl] 2-methylpropanoate
CID 134285618
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxy)-2-oxoethyl]sulfonylacetate
CID 156636382
oxiran-2-ylmethyl 12-aminododecanoate
CID 139945465
oxiran-2-ylmethyl 3-acetyloxypropanoate
CID 21339917
oxiran-2-ylmethyl 3-oxopent-4-enoate
CID 57267654
oxiran-2-ylmethyl 2-[3,5,7-tris[2-(oxiran-2-ylmethoxy)-2-oxoethyl]-1-adamantyl]acetate
CID 87387868
oxiran-2-ylmethyl 3-(oxiran-2-ylmethoxy)propanoate
CID 6454894
oxiran-2-ylmethyl 11-sulfanylundecanoate
CID 139945469
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate?
The IUPAC name of oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate (CID 169441031) is oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate.
What is the SMILES notation for oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate?
The canonical SMILES for oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate?
The InChIKey is FZBIESPTFIVNEJ-KIJKOTCYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2.
What are the key properties of oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate?
oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate has a molecular weight of 247.45 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecadeuteriodecanoate is sourced from PubChem (CID 169441031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).