ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate

C11H18O4 — CID 14735193

IUPACethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate
SMILESCCOC(=O)CC(=O)CC(O)C=C(C)C
InChIInChI=1S/C11H18O4/c1-4-15-11(14)7-10(13)6-9(12)5-8(2)3/h5,9,12H,4,6-7H2,1-3H3
InChIKeyUTZMQIOSEGEKJP-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds6

About ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate

ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate (PubChem CID 14735193) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate
PubChem CID14735193
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate
SMILESCCOC(=O)CC(=O)CC(O)C=C(C)C
InChIInChI=1S/C11H18O4/c1-4-15-11(14)7-10(13)6-9(12)5-8(2)3/h5,9,12H,4,6-7H2,1-3H3
InChIKeyUTZMQIOSEGEKJP-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate?
The IUPAC name of ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate (CID 14735193) is ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate.
What is the SMILES notation for ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate?
The canonical SMILES for ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate is CCOC(=O)CC(=O)CC(O)C=C(C)C.
What is the InChIKey of ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate?
The InChIKey is UTZMQIOSEGEKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-15-11(14)7-10(13)6-9(12)5-8(2)3/h5,9,12H,4,6-7H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate?
ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-7-methyl-3-oxooct-6-enoate is sourced from PubChem (CID 14735193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).