5-ethyl-1-hydroxy-4-oxoheptan-1-olate

C9H17O3- — CID 90860435

IUPAC5-ethyl-1-hydroxy-4-oxoheptan-1-olate
SMILESCCC(CC)C(=O)CCC([O-])O
InChIInChI=1S/C9H17O3/c1-3-7(4-2)8(10)5-6-9(11)12/h7,9,11H,3-6H2,1-2H3/q-1
InChIKeyMYPUFXPAWZTULT-UHFFFAOYSA-N
MW173.23 g/mol
LogP0.45
Rot. Bonds6

About 5-ethyl-1-hydroxy-4-oxoheptan-1-olate

5-ethyl-1-hydroxy-4-oxoheptan-1-olate (PubChem CID 90860435) has the molecular formula C9H17O3- and a molecular weight of 173.23 g/mol. Its IUPAC name is 5-ethyl-1-hydroxy-4-oxoheptan-1-olate.

Molecular Properties

Compound Name5-ethyl-1-hydroxy-4-oxoheptan-1-olate
PubChem CID90860435
Molecular FormulaC9H17O3-
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name5-ethyl-1-hydroxy-4-oxoheptan-1-olate
SMILESCCC(CC)C(=O)CCC([O-])O
InChIInChI=1S/C9H17O3/c1-3-7(4-2)8(10)5-6-9(11)12/h7,9,11H,3-6H2,1-2H3/q-1
InChIKeyMYPUFXPAWZTULT-UHFFFAOYSA-N
XLogP0.45
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-hydroxy-4-oxoheptan-1-olate?
The IUPAC name of 5-ethyl-1-hydroxy-4-oxoheptan-1-olate (CID 90860435) is 5-ethyl-1-hydroxy-4-oxoheptan-1-olate.
What is the SMILES notation for 5-ethyl-1-hydroxy-4-oxoheptan-1-olate?
The canonical SMILES for 5-ethyl-1-hydroxy-4-oxoheptan-1-olate is CCC(CC)C(=O)CCC([O-])O.
What is the InChIKey of 5-ethyl-1-hydroxy-4-oxoheptan-1-olate?
The InChIKey is MYPUFXPAWZTULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O3/c1-3-7(4-2)8(10)5-6-9(11)12/h7,9,11H,3-6H2,1-2H3/q-1.
What are the key properties of 5-ethyl-1-hydroxy-4-oxoheptan-1-olate?
5-ethyl-1-hydroxy-4-oxoheptan-1-olate has a molecular weight of 173.23 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-hydroxy-4-oxoheptan-1-olate is sourced from PubChem (CID 90860435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).