3,3,4,5-tetramethylhexan-2-one

C10H19O+ — CID 90963653

IUPAC3,3,4,5-tetramethylhexan-2-one
SMILES[CH2+]C(=O)C(C)(C)C(C)C(C)C
InChIInChI=1S/C10H19O/c1-7(2)8(3)10(5,6)9(4)11/h7-8H,4H2,1-3,5-6H3/q+1
InChIKeyVSKSDGMACIYACB-UHFFFAOYSA-N
MW155.26 g/mol
LogP2.71
Rot. Bonds3

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

3,3,4,5-tetramethylhexan-2-one (PubChem CID 90963653) has the molecular formula C10H19O+ and a molecular weight of 155.26 g/mol. Its IUPAC name is 3,3,4,5-tetramethylhexan-2-one.

Molecular Properties

Compound Name3,3,4,5-tetramethylhexan-2-one
PubChem CID90963653
Molecular FormulaC10H19O+
Molecular Weight155.26 g/mol
Exact Mass155.14
IUPAC Name3,3,4,5-tetramethylhexan-2-one
SMILES[CH2+]C(=O)C(C)(C)C(C)C(C)C
InChIInChI=1S/C10H19O/c1-7(2)8(3)10(5,6)9(4)11/h7-8H,4H2,1-3,5-6H3/q+1
InChIKeyVSKSDGMACIYACB-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,5-tetramethylhexan-2-one?
The IUPAC name of 3,3,4,5-tetramethylhexan-2-one (CID 90963653) is 3,3,4,5-tetramethylhexan-2-one.
What is the SMILES notation for 3,3,4,5-tetramethylhexan-2-one?
The canonical SMILES for 3,3,4,5-tetramethylhexan-2-one is [CH2+]C(=O)C(C)(C)C(C)C(C)C.
What is the InChIKey of 3,3,4,5-tetramethylhexan-2-one?
The InChIKey is VSKSDGMACIYACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O/c1-7(2)8(3)10(5,6)9(4)11/h7-8H,4H2,1-3,5-6H3/q+1.
What are the key properties of 3,3,4,5-tetramethylhexan-2-one?
3,3,4,5-tetramethylhexan-2-one has a molecular weight of 155.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5-tetramethylhexan-2-one is sourced from PubChem (CID 90963653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).