5-ethyl-6-methylheptan-2-one

C10H20O — CID 59022247

IUPAC5-ethyl-6-methylheptan-2-one
SMILESCCC(CCC(C)=O)C(C)C
InChIInChI=1S/C10H20O/c1-5-10(8(2)3)7-6-9(4)11/h8,10H,5-7H2,1-4H3
InChIKeyXUBSBHBBQDKNTO-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds5

About 5-ethyl-6-methylheptan-2-one

5-ethyl-6-methylheptan-2-one (PubChem CID 59022247) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 5-ethyl-6-methylheptan-2-one.

Molecular Properties

Compound Name5-ethyl-6-methylheptan-2-one
PubChem CID59022247
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name5-ethyl-6-methylheptan-2-one
SMILESCCC(CCC(C)=O)C(C)C
InChIInChI=1S/C10H20O/c1-5-10(8(2)3)7-6-9(4)11/h8,10H,5-7H2,1-4H3
InChIKeyXUBSBHBBQDKNTO-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 5-ethyl-6-methylheptan-2-one?
The IUPAC name of 5-ethyl-6-methylheptan-2-one (CID 59022247) is 5-ethyl-6-methylheptan-2-one.
What is the SMILES notation for 5-ethyl-6-methylheptan-2-one?
The canonical SMILES for 5-ethyl-6-methylheptan-2-one is CCC(CCC(C)=O)C(C)C.
What is the InChIKey of 5-ethyl-6-methylheptan-2-one?
The InChIKey is XUBSBHBBQDKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-5-10(8(2)3)7-6-9(4)11/h8,10H,5-7H2,1-4H3.
What are the key properties of 5-ethyl-6-methylheptan-2-one?
5-ethyl-6-methylheptan-2-one has a molecular weight of 156.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methylheptan-2-one is sourced from PubChem (CID 59022247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).