1,1,2,2,2-pentadeuterioethyl propanoate

C5H10O2 — CID 171380525

IUPAC1,1,2,2,2-pentadeuterioethyl propanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)CC
InChIInChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3/i2D3,4D2
InChIKeyFKRCODPIKNYEAC-PVGOWFQYSA-N
MW107.16 g/mol
LogP0.96
Rot. Bonds3

About 1,1,2,2,2-pentadeuterioethyl propanoate

1,1,2,2,2-pentadeuterioethyl propanoate (PubChem CID 171380525) has the molecular formula C5H10O2 and a molecular weight of 107.16 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl propanoate.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl propanoate
PubChem CID171380525
Molecular FormulaC5H10O2
Molecular Weight107.16 g/mol
Exact Mass107.10
IUPAC Name1,1,2,2,2-pentadeuterioethyl propanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)CC
InChIInChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3/i2D3,4D2
InChIKeyFKRCODPIKNYEAC-PVGOWFQYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl propanoate?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl propanoate (CID 171380525) is 1,1,2,2,2-pentadeuterioethyl propanoate.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl propanoate?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl propanoate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)CC.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl propanoate?
The InChIKey is FKRCODPIKNYEAC-PVGOWFQYSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3/i2D3,4D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl propanoate?
1,1,2,2,2-pentadeuterioethyl propanoate has a molecular weight of 107.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethyl propanoate is sourced from PubChem (CID 171380525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).