methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate

C6H12O2 — CID 87287756

IUPACmethyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate
SMILES[2H]C([2H])([2H])C(C(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3/i1D3,2D3,3D3
InChIKeyCNMFHDIDIMZHKY-GQALSZNTSA-N
MW125.21 g/mol
LogP1.21
Rot. Bonds

About methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate

methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate (PubChem CID 87287756) has the molecular formula C6H12O2 and a molecular weight of 125.21 g/mol. Its IUPAC name is methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate
PubChem CID87287756
Molecular FormulaC6H12O2
Molecular Weight125.21 g/mol
Exact Mass125.14
IUPAC Namemethyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate
SMILES[2H]C([2H])([2H])C(C(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3/i1D3,2D3,3D3
InChIKeyCNMFHDIDIMZHKY-GQALSZNTSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate?
The IUPAC name of methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate (CID 87287756) is methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate is [2H]C([2H])([2H])C(C(=O)OC)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate?
The InChIKey is CNMFHDIDIMZHKY-GQALSZNTSA-N. The full InChI is InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3/i1D3,2D3,3D3.
What are the key properties of methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate?
methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate has a molecular weight of 125.21 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanoate is sourced from PubChem (CID 87287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).