ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate

C11H18O5 — CID 11736360

IUPACethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate
SMILESCCOC(=O)C(C)C(=O)CC(C)(O)C(C)=O
InChIInChI=1S/C11H18O5/c1-5-16-10(14)7(2)9(13)6-11(4,15)8(3)12/h7,15H,5-6H2,1-4H3
InChIKeyHRIZJSJRBJVRKE-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.48
Rot. Bonds6

About ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate

ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate (PubChem CID 11736360) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate
PubChem CID11736360
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate
SMILESCCOC(=O)C(C)C(=O)CC(C)(O)C(C)=O
InChIInChI=1S/C11H18O5/c1-5-16-10(14)7(2)9(13)6-11(4,15)8(3)12/h7,15H,5-6H2,1-4H3
InChIKeyHRIZJSJRBJVRKE-UHFFFAOYSA-N
XLogP0.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate?
The IUPAC name of ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate (CID 11736360) is ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate.
What is the SMILES notation for ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate?
The canonical SMILES for ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate is CCOC(=O)C(C)C(=O)CC(C)(O)C(C)=O.
What is the InChIKey of ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate?
The InChIKey is HRIZJSJRBJVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-16-10(14)7(2)9(13)6-11(4,15)8(3)12/h7,15H,5-6H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate?
ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate has a molecular weight of 230.26 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2,5-dimethyl-3,6-dioxoheptanoate is sourced from PubChem (CID 11736360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).