ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate

C11H18O4 — CID 101044650

IUPACethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate
SMILESC=CCC(C)(O)C(=O)CCC(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-8-11(3,14)9(12)6-7-10(13)15-5-2/h4,14H,1,5-8H2,2-3H3
InChIKeyUJUJLYMBAJVUOS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds7

About ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate

ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate (PubChem CID 101044650) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate
PubChem CID101044650
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate
SMILESC=CCC(C)(O)C(=O)CCC(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-8-11(3,14)9(12)6-7-10(13)15-5-2/h4,14H,1,5-8H2,2-3H3
InChIKeyUJUJLYMBAJVUOS-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate?
The IUPAC name of ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate (CID 101044650) is ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate.
What is the SMILES notation for ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate?
The canonical SMILES for ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate is C=CCC(C)(O)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate?
The InChIKey is UJUJLYMBAJVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-8-11(3,14)9(12)6-7-10(13)15-5-2/h4,14H,1,5-8H2,2-3H3.
What are the key properties of ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate?
ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-5-methyl-4-oxooct-7-enoate is sourced from PubChem (CID 101044650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).