ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate

C10H16O4 — CID 11310161

IUPACethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C(\C)C(O)CC(C)=O
InChIInChI=1S/C10H16O4/c1-4-14-10(13)5-7(2)9(12)6-8(3)11/h5,9,12H,4,6H2,1-3H3/b7-5+
InChIKeyFVBLHXJSBJXEGX-FNORWQNLSA-N
MW200.23 g/mol
LogP0.84
Rot. Bonds5

About ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate

ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate (PubChem CID 11310161) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate
PubChem CID11310161
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate
SMILESCCOC(=O)/C=C(\C)C(O)CC(C)=O
InChIInChI=1S/C10H16O4/c1-4-14-10(13)5-7(2)9(12)6-8(3)11/h5,9,12H,4,6H2,1-3H3/b7-5+
InChIKeyFVBLHXJSBJXEGX-FNORWQNLSA-N
XLogP0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.84
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 ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate?
The IUPAC name of ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate (CID 11310161) is ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate.
What is the SMILES notation for ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate?
The canonical SMILES for ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate is CCOC(=O)/C=C(\C)C(O)CC(C)=O.
What is the InChIKey of ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate?
The InChIKey is FVBLHXJSBJXEGX-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(13)5-7(2)9(12)6-8(3)11/h5,9,12H,4,6H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate?
ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-hydroxy-3-methyl-6-oxohept-2-enoate is sourced from PubChem (CID 11310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).