hexan-2-one;2,2,4,4-tetramethylpentan-3-one

C15H30O2 — CID 87147790

IUPAChexan-2-one;2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C.CCCCC(C)=O
InChIInChI=1S/C9H18O.C6H12O/c1-8(2,3)7(10)9(4,5)6;1-3-4-5-6(2)7/h1-6H3;3-5H2,1-2H3
InChIKeyYSKBFMCKCHXPMV-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.41
Rot. Bonds3

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

hexan-2-one;2,2,4,4-tetramethylpentan-3-one (PubChem CID 87147790) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is hexan-2-one;2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound Namehexan-2-one;2,2,4,4-tetramethylpentan-3-one
PubChem CID87147790
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namehexan-2-one;2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C.CCCCC(C)=O
InChIInChI=1S/C9H18O.C6H12O/c1-8(2,3)7(10)9(4,5)6;1-3-4-5-6(2)7/h1-6H3;3-5H2,1-2H3
InChIKeyYSKBFMCKCHXPMV-UHFFFAOYSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze hexan-2-one;2,2,4,4-tetramethylpentan-3-one 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

ethene;hexan-2-one
CID 88765599
hexan-2-one;molecular nitrogen
CID 174442577
butan-1-ol;hexan-2-one
CID 20532115
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
methane;octan-2-one
CID 159061487
octan-2-one;platinum
CID 174910160

Frequently Asked Questions

What is the IUPAC name of hexan-2-one;2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of hexan-2-one;2,2,4,4-tetramethylpentan-3-one (CID 87147790) is hexan-2-one;2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for hexan-2-one;2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for hexan-2-one;2,2,4,4-tetramethylpentan-3-one is CC(C)(C)C(=O)C(C)(C)C.CCCCC(C)=O.
What is the InChIKey of hexan-2-one;2,2,4,4-tetramethylpentan-3-one?
The InChIKey is YSKBFMCKCHXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C6H12O/c1-8(2,3)7(10)9(4,5)6;1-3-4-5-6(2)7/h1-6H3;3-5H2,1-2H3.
What are the key properties of hexan-2-one;2,2,4,4-tetramethylpentan-3-one?
hexan-2-one;2,2,4,4-tetramethylpentan-3-one has a molecular weight of 242.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-one;2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 87147790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).