3,3,5-trimethylhexan-2-one

C9H18O — CID 2776079

IUPAC3,3,5-trimethylhexan-2-one
SMILESCC(=O)C(C)(C)CC(C)C
InChIInChI=1S/C9H18O/c1-7(2)6-9(4,5)8(3)10/h7H,6H2,1-5H3
InChIKeyJULOHJDJZALMKN-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds3

About 3,3,5-trimethylhexan-2-one

3,3,5-trimethylhexan-2-one (PubChem CID 2776079) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3,3,5-trimethylhexan-2-one.

Molecular Properties

Compound Name3,3,5-trimethylhexan-2-one
PubChem CID2776079
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3,3,5-trimethylhexan-2-one
SMILESCC(=O)C(C)(C)CC(C)C
InChIInChI=1S/C9H18O/c1-7(2)6-9(4,5)8(3)10/h7H,6H2,1-5H3
InChIKeyJULOHJDJZALMKN-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

5,5-dihydroxy-3,3-dimethylpentan-2-one
CID 22951477
3,3,6-trimethylheptan-2-one
CID 55274452
3,3,7-trimethyloctan-2-one
CID 88712465
ethane;N,2,2,4-tetramethylpentanamide
CID 143818563
2,2,4-trimethyl-N-propan-2-ylpentanamide
CID 126707660
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
CID 130306251
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
N-(3,5-dimethyl-2-oxohexan-3-yl)acetamide
CID 163676270
N',2,2,4-tetramethylpentanehydrazide
CID 116847123
3,3,5-trimethyl-2-methylidenehexanamide
CID 139781680
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethylhexan-2-one?
The IUPAC name of 3,3,5-trimethylhexan-2-one (CID 2776079) is 3,3,5-trimethylhexan-2-one.
What is the SMILES notation for 3,3,5-trimethylhexan-2-one?
The canonical SMILES for 3,3,5-trimethylhexan-2-one is CC(=O)C(C)(C)CC(C)C.
What is the InChIKey of 3,3,5-trimethylhexan-2-one?
The InChIKey is JULOHJDJZALMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-7(2)6-9(4,5)8(3)10/h7H,6H2,1-5H3.
What are the key properties of 3,3,5-trimethylhexan-2-one?
3,3,5-trimethylhexan-2-one has a molecular weight of 142.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylhexan-2-one is sourced from PubChem (CID 2776079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).