5-ethylheptan-2-one

C9H18O — CID 3084772

IUPAC5-ethylheptan-2-one
SMILESCCC(CC)CCC(C)=O
InChIInChI=1S/C9H18O/c1-4-9(5-2)7-6-8(3)10/h9H,4-7H2,1-3H3
InChIKeyPUSNNUWKZGXMOB-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.79
Rot. Bonds5

About 5-ethylheptan-2-one

5-ethylheptan-2-one (PubChem CID 3084772) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 5-ethylheptan-2-one.

Molecular Properties

Compound Name5-ethylheptan-2-one
PubChem CID3084772
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name5-ethylheptan-2-one
SMILESCCC(CC)CCC(C)=O
InChIInChI=1S/C9H18O/c1-4-9(5-2)7-6-8(3)10/h9H,4-7H2,1-3H3
InChIKeyPUSNNUWKZGXMOB-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethylheptan-2-one?
The IUPAC name of 5-ethylheptan-2-one (CID 3084772) is 5-ethylheptan-2-one.
What is the SMILES notation for 5-ethylheptan-2-one?
The canonical SMILES for 5-ethylheptan-2-one is CCC(CC)CCC(C)=O.
What is the InChIKey of 5-ethylheptan-2-one?
The InChIKey is PUSNNUWKZGXMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-4-9(5-2)7-6-8(3)10/h9H,4-7H2,1-3H3.
What are the key properties of 5-ethylheptan-2-one?
5-ethylheptan-2-one has a molecular weight of 142.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylheptan-2-one is sourced from PubChem (CID 3084772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).