methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate

C14H20O2 — CID 59015029

IUPACmethyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate
SMILES[2H]c1c([2H])c(C([2H])(C(=O)OC)C([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/i1D3,2D3,3D3,5D,6D,7D,8D,9D2,10D,11D
InChIKeyYNZYUHPFNYBBFF-RCQSLCOPSA-N
MW237.42 g/mol
LogP3.16
Rot. Bonds7

About methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate

methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate (PubChem CID 59015029) has the molecular formula C14H20O2 and a molecular weight of 237.42 g/mol. Its IUPAC name is methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate
PubChem CID59015029
Molecular FormulaC14H20O2
Molecular Weight237.42 g/mol
Exact Mass237.25
IUPAC Namemethyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate
SMILES[2H]c1c([2H])c(C([2H])(C(=O)OC)C([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/i1D3,2D3,3D3,5D,6D,7D,8D,9D2,10D,11D
InChIKeyYNZYUHPFNYBBFF-RCQSLCOPSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate?
The IUPAC name of methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate (CID 59015029) is methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate.
What is the SMILES notation for methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate?
The canonical SMILES for methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate is [2H]c1c([2H])c(C([2H])(C(=O)OC)C([2H])([2H])[2H])c([2H])c([2H])c1C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate?
The InChIKey is YNZYUHPFNYBBFF-RCQSLCOPSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/i1D3,2D3,3D3,5D,6D,7D,8D,9D2,10D,11D.
What are the key properties of methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate?
methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate has a molecular weight of 237.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate is sourced from PubChem (CID 59015029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).