3,3,5,5-tetramethylheptan-4-one

C11H22O — CID 18520351

IUPAC3,3,5,5-tetramethylheptan-4-one
SMILESCCC(C)(C)C(=O)C(C)(C)CC
InChIInChI=1S/C11H22O/c1-7-10(3,4)9(12)11(5,6)8-2/h7-8H2,1-6H3
InChIKeyBJNASNZFXHMMCX-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.43
Rot. Bonds4

About 3,3,5,5-tetramethylheptan-4-one

3,3,5,5-tetramethylheptan-4-one (PubChem CID 18520351) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 3,3,5,5-tetramethylheptan-4-one.

Molecular Properties

Compound Name3,3,5,5-tetramethylheptan-4-one
PubChem CID18520351
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name3,3,5,5-tetramethylheptan-4-one
SMILESCCC(C)(C)C(=O)C(C)(C)CC
InChIInChI=1S/C11H22O/c1-7-10(3,4)9(12)11(5,6)8-2/h7-8H2,1-6H3
InChIKeyBJNASNZFXHMMCX-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethylheptan-4-one?
The IUPAC name of 3,3,5,5-tetramethylheptan-4-one (CID 18520351) is 3,3,5,5-tetramethylheptan-4-one.
What is the SMILES notation for 3,3,5,5-tetramethylheptan-4-one?
The canonical SMILES for 3,3,5,5-tetramethylheptan-4-one is CCC(C)(C)C(=O)C(C)(C)CC.
What is the InChIKey of 3,3,5,5-tetramethylheptan-4-one?
The InChIKey is BJNASNZFXHMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-7-10(3,4)9(12)11(5,6)8-2/h7-8H2,1-6H3.
What are the key properties of 3,3,5,5-tetramethylheptan-4-one?
3,3,5,5-tetramethylheptan-4-one has a molecular weight of 170.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethylheptan-4-one is sourced from PubChem (CID 18520351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).