3,3,6-trimethylheptan-2-one

C10H20O — CID 55274452

IUPAC3,3,6-trimethylheptan-2-one
SMILESCC(=O)C(C)(C)CCC(C)C
InChIInChI=1S/C10H20O/c1-8(2)6-7-10(4,5)9(3)11/h8H,6-7H2,1-5H3
InChIKeyUKWYFDFVUMDZNG-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds4

About 3,3,6-trimethylheptan-2-one

3,3,6-trimethylheptan-2-one (PubChem CID 55274452) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 3,3,6-trimethylheptan-2-one.

Molecular Properties

Compound Name3,3,6-trimethylheptan-2-one
PubChem CID55274452
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name3,3,6-trimethylheptan-2-one
SMILESCC(=O)C(C)(C)CCC(C)C
InChIInChI=1S/C10H20O/c1-8(2)6-7-10(4,5)9(3)11/h8H,6-7H2,1-5H3
InChIKeyUKWYFDFVUMDZNG-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethylheptan-2-one?
The IUPAC name of 3,3,6-trimethylheptan-2-one (CID 55274452) is 3,3,6-trimethylheptan-2-one.
What is the SMILES notation for 3,3,6-trimethylheptan-2-one?
The canonical SMILES for 3,3,6-trimethylheptan-2-one is CC(=O)C(C)(C)CCC(C)C.
What is the InChIKey of 3,3,6-trimethylheptan-2-one?
The InChIKey is UKWYFDFVUMDZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-8(2)6-7-10(4,5)9(3)11/h8H,6-7H2,1-5H3.
What are the key properties of 3,3,6-trimethylheptan-2-one?
3,3,6-trimethylheptan-2-one has a molecular weight of 156.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylheptan-2-one is sourced from PubChem (CID 55274452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).