methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate

C11H18O4 — CID 10965877

IUPACmethyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate
SMILESCOC(=O)/C(=C/CCC(C)O)CC(C)=O
InChIInChI=1S/C11H18O4/c1-8(12)5-4-6-10(7-9(2)13)11(14)15-3/h6,8,12H,4-5,7H2,1-3H3/b10-6+
InChIKeyAMLCTWYSTBVTKL-UXBLZVDNSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds6

About methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate

methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate (PubChem CID 10965877) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate
PubChem CID10965877
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate
SMILESCOC(=O)/C(=C/CCC(C)O)CC(C)=O
InChIInChI=1S/C11H18O4/c1-8(12)5-4-6-10(7-9(2)13)11(14)15-3/h6,8,12H,4-5,7H2,1-3H3/b10-6+
InChIKeyAMLCTWYSTBVTKL-UXBLZVDNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate?
The IUPAC name of methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate (CID 10965877) is methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate.
What is the SMILES notation for methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate?
The canonical SMILES for methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate is COC(=O)/C(=C/CCC(C)O)CC(C)=O.
What is the InChIKey of methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate?
The InChIKey is AMLCTWYSTBVTKL-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(12)5-4-6-10(7-9(2)13)11(14)15-3/h6,8,12H,4-5,7H2,1-3H3/b10-6+.
What are the key properties of methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate?
methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-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 methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate is sourced from PubChem (CID 10965877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).