2,4,4,5,5-pentamethylhexan-3-one

C11H22O — CID 12642535

IUPAC2,4,4,5,5-pentamethylhexan-3-one
SMILESCC(C)C(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C11H22O/c1-8(2)9(12)11(6,7)10(3,4)5/h8H,1-7H3
InChIKeyZZFNRBCCYRXMMN-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.28
Rot. Bonds2

About 2,4,4,5,5-pentamethylhexan-3-one

2,4,4,5,5-pentamethylhexan-3-one (PubChem CID 12642535) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2,4,4,5,5-pentamethylhexan-3-one.

Molecular Properties

Compound Name2,4,4,5,5-pentamethylhexan-3-one
PubChem CID12642535
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2,4,4,5,5-pentamethylhexan-3-one
SMILESCC(C)C(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C11H22O/c1-8(2)9(12)11(6,7)10(3,4)5/h8H,1-7H3
InChIKeyZZFNRBCCYRXMMN-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,4,4,5,5-pentamethylhexan-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

2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
CID 13379788
5-hydroxy-2,4,4-trimethyl-5-prop-2-enyloct-7-en-3-one
CID 44720477
2-hydroperoxy-2,4-dimethylpentan-3-one
CID 12587193
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
CID 159361320
5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
CID 135136590
2,2,3,3-tetramethyl-N,N-di(propan-2-yl)butanamide
CID 58799213
2,2,4-trimethyl-1-[4-(2,2,4-trimethyl-3-oxopentanoyl)piperazin-1-yl]pentane-1,3-dione
CID 3056457
4-amino-2,4-dimethylhexan-3-one
CID 116590206
6-hydroxy-2,4,4-trimethylhexan-3-one
CID 11615211
1,1-diamino-1-iodo-3-methylbutan-2-one
CID 163707476
2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide
CID 121014764
(2,4-dimethyl-3-oxopentan-2-yl) dihydrogen phosphate
CID 177092698

Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5-pentamethylhexan-3-one?
The IUPAC name of 2,4,4,5,5-pentamethylhexan-3-one (CID 12642535) is 2,4,4,5,5-pentamethylhexan-3-one.
What is the SMILES notation for 2,4,4,5,5-pentamethylhexan-3-one?
The canonical SMILES for 2,4,4,5,5-pentamethylhexan-3-one is CC(C)C(=O)C(C)(C)C(C)(C)C.
What is the InChIKey of 2,4,4,5,5-pentamethylhexan-3-one?
The InChIKey is ZZFNRBCCYRXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-8(2)9(12)11(6,7)10(3,4)5/h8H,1-7H3.
What are the key properties of 2,4,4,5,5-pentamethylhexan-3-one?
2,4,4,5,5-pentamethylhexan-3-one has a molecular weight of 170.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5-pentamethylhexan-3-one is sourced from PubChem (CID 12642535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).