5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one

C5H9ClO — CID 11789211

IUPAC5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])CCCl
InChIInChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3/i1D3,3D2
InChIKeyXVRIEWDDMODMGA-WNWXXORZSA-N
MW125.61 g/mol
LogP1.59
Rot. Bonds4

About 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one

5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one (PubChem CID 11789211) has the molecular formula C5H9ClO and a molecular weight of 125.61 g/mol. Its IUPAC name is 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one.

Molecular Properties

Compound Name5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one
PubChem CID11789211
Molecular FormulaC5H9ClO
Molecular Weight125.61 g/mol
Exact Mass125.07
IUPAC Name5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])CCCl
InChIInChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3/i1D3,3D2
InChIKeyXVRIEWDDMODMGA-WNWXXORZSA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.61
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one?
The IUPAC name of 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one (CID 11789211) is 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one.
What is the SMILES notation for 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one?
The canonical SMILES for 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one is [2H]C([2H])([2H])C(=O)C([2H])([2H])CCCl.
What is the InChIKey of 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one?
The InChIKey is XVRIEWDDMODMGA-WNWXXORZSA-N. The full InChI is InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3/i1D3,3D2.
What are the key properties of 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one?
5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one has a molecular weight of 125.61 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1,1,3,3-pentadeuteriopentan-2-one is sourced from PubChem (CID 11789211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).