1,1,1,3,3-pentadeuteriopentan-2-one

C5H10O — CID 12006902

IUPAC1,1,1,3,3-pentadeuteriopentan-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])CC
InChIInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3/i2D3,4D2
InChIKeyXNLICIUVMPYHGG-PVGOWFQYSA-N
MW91.16 g/mol
LogP1.38
Rot. Bonds3

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

1,1,1,3,3-pentadeuteriopentan-2-one (PubChem CID 12006902) has the molecular formula C5H10O and a molecular weight of 91.16 g/mol. Its IUPAC name is 1,1,1,3,3-pentadeuteriopentan-2-one.

Molecular Properties

Compound Name1,1,1,3,3-pentadeuteriopentan-2-one
PubChem CID12006902
Molecular FormulaC5H10O
Molecular Weight91.16 g/mol
Exact Mass91.10
IUPAC Name1,1,1,3,3-pentadeuteriopentan-2-one
SMILES[2H]C([2H])([2H])C(=O)C([2H])([2H])CC
InChIInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3/i2D3,4D2
InChIKeyXNLICIUVMPYHGG-PVGOWFQYSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1,1,3,3-pentadeuteriopentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentadeuteriopentan-2-one?
The IUPAC name of 1,1,1,3,3-pentadeuteriopentan-2-one (CID 12006902) is 1,1,1,3,3-pentadeuteriopentan-2-one.
What is the SMILES notation for 1,1,1,3,3-pentadeuteriopentan-2-one?
The canonical SMILES for 1,1,1,3,3-pentadeuteriopentan-2-one is [2H]C([2H])([2H])C(=O)C([2H])([2H])CC.
What is the InChIKey of 1,1,1,3,3-pentadeuteriopentan-2-one?
The InChIKey is XNLICIUVMPYHGG-PVGOWFQYSA-N. The full InChI is InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3/i2D3,4D2.
What are the key properties of 1,1,1,3,3-pentadeuteriopentan-2-one?
1,1,1,3,3-pentadeuteriopentan-2-one has a molecular weight of 91.16 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentadeuteriopentan-2-one is sourced from PubChem (CID 12006902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).