ethyl 5-methyl-2-oxohex-4-enoate

C9H14O3 — CID 18370322

IUPACethyl 5-methyl-2-oxohex-4-enoate
SMILESCCOC(=O)C(=O)CC=C(C)C
InChIInChI=1S/C9H14O3/c1-4-12-9(11)8(10)6-5-7(2)3/h5H,4,6H2,1-3H3
InChIKeyPKAZRLUEPSBEDD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About ethyl 5-methyl-2-oxohex-4-enoate

ethyl 5-methyl-2-oxohex-4-enoate (PubChem CID 18370322) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 5-methyl-2-oxohex-4-enoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-oxohex-4-enoate
PubChem CID18370322
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 5-methyl-2-oxohex-4-enoate
SMILESCCOC(=O)C(=O)CC=C(C)C
InChIInChI=1S/C9H14O3/c1-4-12-9(11)8(10)6-5-7(2)3/h5H,4,6H2,1-3H3
InChIKeyPKAZRLUEPSBEDD-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-methyl-2-oxohex-4-enoate?
The IUPAC name of ethyl 5-methyl-2-oxohex-4-enoate (CID 18370322) is ethyl 5-methyl-2-oxohex-4-enoate.
What is the SMILES notation for ethyl 5-methyl-2-oxohex-4-enoate?
The canonical SMILES for ethyl 5-methyl-2-oxohex-4-enoate is CCOC(=O)C(=O)CC=C(C)C.
What is the InChIKey of ethyl 5-methyl-2-oxohex-4-enoate?
The InChIKey is PKAZRLUEPSBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-12-9(11)8(10)6-5-7(2)3/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-oxohex-4-enoate?
ethyl 5-methyl-2-oxohex-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-oxohex-4-enoate is sourced from PubChem (CID 18370322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).