3-deuteriobutan-2-one;propane

C7H16O — CID 158792015

IUPAC3-deuteriobutan-2-one;propane
SMILESCCC.[2H]C(C)C(C)=O
InChIInChI=1S/C4H8O.C3H8/c1-3-4(2)5;1-3-2/h3H2,1-2H3;3H2,1-2H3/i3D;
InChIKeyISJYVOPTUYEVNM-RFQDWOGUSA-N
MW117.21 g/mol
LogP2.40
Rot. Bonds1

About 3-deuteriobutan-2-one;propane

3-deuteriobutan-2-one;propane (PubChem CID 158792015) has the molecular formula C7H16O and a molecular weight of 117.21 g/mol. Its IUPAC name is 3-deuteriobutan-2-one;propane.

Molecular Properties

Compound Name3-deuteriobutan-2-one;propane
PubChem CID158792015
Molecular FormulaC7H16O
Molecular Weight117.21 g/mol
Exact Mass117.13
IUPAC Name3-deuteriobutan-2-one;propane
SMILESCCC.[2H]C(C)C(C)=O
InChIInChI=1S/C4H8O.C3H8/c1-3-4(2)5;1-3-2/h3H2,1-2H3;3H2,1-2H3/i3D;
InChIKeyISJYVOPTUYEVNM-RFQDWOGUSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-deuteriobutan-2-one;propane with MolForge

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

Launch Full Analysis

Related Compounds

3-deuteriobutan-2-one
CID 159540848
propane;propan-2-one
CID 90822370
butan-2-one;ethane;propane
CID 169173049
2-deuteriopropanoic acid;yttrium
CID 59959349
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
4-deuteriohexan-2-one
CID 59118879
bis(butan-2-one);methane
CID 160665705
acetic acid;azane;propane
CID 173127482
butan-2-one;ethane
CID 158905935
sodium 2-deuteriopropanoate
CID 23666812
butan-2-one;cyclohexane;propane
CID 90815721
carbonic acid;propane
CID 87396872

Frequently Asked Questions

What is the IUPAC name of 3-deuteriobutan-2-one;propane?
The IUPAC name of 3-deuteriobutan-2-one;propane (CID 158792015) is 3-deuteriobutan-2-one;propane.
What is the SMILES notation for 3-deuteriobutan-2-one;propane?
The canonical SMILES for 3-deuteriobutan-2-one;propane is CCC.[2H]C(C)C(C)=O.
What is the InChIKey of 3-deuteriobutan-2-one;propane?
The InChIKey is ISJYVOPTUYEVNM-RFQDWOGUSA-N. The full InChI is InChI=1S/C4H8O.C3H8/c1-3-4(2)5;1-3-2/h3H2,1-2H3;3H2,1-2H3/i3D;.
What are the key properties of 3-deuteriobutan-2-one;propane?
3-deuteriobutan-2-one;propane has a molecular weight of 117.21 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuteriobutan-2-one;propane is sourced from PubChem (CID 158792015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).