4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one

C17H34O2 — CID 159810749

IUPAC4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
SMILESCC(=O)CC(C)C.CC(C)C(C)C(=O)C(C)C(C)C
InChIInChI=1S/C11H22O.C6H12O/c1-7(2)9(5)11(12)10(6)8(3)4;1-5(2)4-6(3)7/h7-10H,1-6H3;5H,4H2,1-3H3
InChIKeyNKZJUSUCLNYMPO-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.76
Rot. Bonds6

About 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one

4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one (PubChem CID 159810749) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one.

Molecular Properties

Compound Name4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
PubChem CID159810749
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
SMILESCC(=O)CC(C)C.CC(C)C(C)C(=O)C(C)C(C)C
InChIInChI=1S/C11H22O.C6H12O/c1-7(2)9(5)11(12)10(6)8(3)4;1-5(2)4-6(3)7/h7-10H,1-6H3;5H,4H2,1-3H3
InChIKeyNKZJUSUCLNYMPO-UHFFFAOYSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one?
The IUPAC name of 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one (CID 159810749) is 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one.
What is the SMILES notation for 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one?
The canonical SMILES for 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one is CC(=O)CC(C)C.CC(C)C(C)C(=O)C(C)C(C)C.
What is the InChIKey of 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one?
The InChIKey is NKZJUSUCLNYMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C6H12O/c1-7(2)9(5)11(12)10(6)8(3)4;1-5(2)4-6(3)7/h7-10H,1-6H3;5H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one?
4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one has a molecular weight of 270.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one is sourced from PubChem (CID 159810749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).