5-hydroxy-6-oxohept-1-en-2-olate

C7H11O3- — CID 90692274

IUPAC5-hydroxy-6-oxohept-1-en-2-olate
SMILESC=C([O-])CCC(O)C(C)=O
InChIInChI=1S/C7H12O3/c1-5(8)3-4-7(10)6(2)9/h7-8,10H,1,3-4H2,2H3/p-1
InChIKeyWCLNILRNXUMOPH-UHFFFAOYSA-M
MW143.16 g/mol
LogP-0.41
Rot. Bonds4

About 5-hydroxy-6-oxohept-1-en-2-olate

5-hydroxy-6-oxohept-1-en-2-olate (PubChem CID 90692274) has the molecular formula C7H11O3- and a molecular weight of 143.16 g/mol. Its IUPAC name is 5-hydroxy-6-oxohept-1-en-2-olate.

Molecular Properties

Compound Name5-hydroxy-6-oxohept-1-en-2-olate
PubChem CID90692274
Molecular FormulaC7H11O3-
Molecular Weight143.16 g/mol
Exact Mass143.07
IUPAC Name5-hydroxy-6-oxohept-1-en-2-olate
SMILESC=C([O-])CCC(O)C(C)=O
InChIInChI=1S/C7H12O3/c1-5(8)3-4-7(10)6(2)9/h7-8,10H,1,3-4H2,2H3/p-1
InChIKeyWCLNILRNXUMOPH-UHFFFAOYSA-M
XLogP-0.41
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxohept-1-en-2-olate?
The IUPAC name of 5-hydroxy-6-oxohept-1-en-2-olate (CID 90692274) is 5-hydroxy-6-oxohept-1-en-2-olate.
What is the SMILES notation for 5-hydroxy-6-oxohept-1-en-2-olate?
The canonical SMILES for 5-hydroxy-6-oxohept-1-en-2-olate is C=C([O-])CCC(O)C(C)=O.
What is the InChIKey of 5-hydroxy-6-oxohept-1-en-2-olate?
The InChIKey is WCLNILRNXUMOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3/c1-5(8)3-4-7(10)6(2)9/h7-8,10H,1,3-4H2,2H3/p-1.
What are the key properties of 5-hydroxy-6-oxohept-1-en-2-olate?
5-hydroxy-6-oxohept-1-en-2-olate has a molecular weight of 143.16 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxohept-1-en-2-olate is sourced from PubChem (CID 90692274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).