ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate

C8H16O2 — CID 91748626

IUPACethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC
InChIInChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3/i1D3,3D2,5D2,6D2,7D2
InChIKeySHZIWNPUGXLXDT-LELBNVJRSA-N
MW155.28 g/mol
LogP2.13
Rot. Bonds6

About ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate

ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate (PubChem CID 91748626) has the molecular formula C8H16O2 and a molecular weight of 155.28 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
PubChem CID91748626
Molecular FormulaC8H16O2
Molecular Weight155.28 g/mol
Exact Mass155.18
IUPAC Nameethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC
InChIInChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3/i1D3,3D2,5D2,6D2,7D2
InChIKeySHZIWNPUGXLXDT-LELBNVJRSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
The IUPAC name of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate (CID 91748626) is ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC.
What is the InChIKey of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
The InChIKey is SHZIWNPUGXLXDT-LELBNVJRSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3/i1D3,3D2,5D2,6D2,7D2.
What are the key properties of ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate?
ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate has a molecular weight of 155.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate is sourced from PubChem (CID 91748626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).