2,2,4,4-tetramethylpentan-3-one

C9H18O — CID 13152

IUPAC2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3
InChIKeyUIQGEWJEWJMQSL-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds

About 2,2,4,4-tetramethylpentan-3-one

2,2,4,4-tetramethylpentan-3-one (PubChem CID 13152) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentan-3-one
PubChem CID13152
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3
InChIKeyUIQGEWJEWJMQSL-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of 2,2,4,4-tetramethylpentan-3-one (CID 13152) is 2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for 2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for 2,2,4,4-tetramethylpentan-3-one is CC(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethylpentan-3-one?
The InChIKey is UIQGEWJEWJMQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3.
What are the key properties of 2,2,4,4-tetramethylpentan-3-one?
2,2,4,4-tetramethylpentan-3-one has a molecular weight of 142.24 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 13152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).