ethyl 4-methyl-3-oxohex-5-enoate

C9H14O3 — CID 89324901

IUPACethyl 4-methyl-3-oxohex-5-enoate
SMILESC=CC(C)C(=O)CC(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(3)8(10)6-9(11)12-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyKYIMBMWLYGHFIQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About ethyl 4-methyl-3-oxohex-5-enoate

ethyl 4-methyl-3-oxohex-5-enoate (PubChem CID 89324901) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxohex-5-enoate
PubChem CID89324901
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 4-methyl-3-oxohex-5-enoate
SMILESC=CC(C)C(=O)CC(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(3)8(10)6-9(11)12-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyKYIMBMWLYGHFIQ-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-3-oxohex-5-enoate?
The IUPAC name of ethyl 4-methyl-3-oxohex-5-enoate (CID 89324901) is ethyl 4-methyl-3-oxohex-5-enoate.
What is the SMILES notation for ethyl 4-methyl-3-oxohex-5-enoate?
The canonical SMILES for ethyl 4-methyl-3-oxohex-5-enoate is C=CC(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-methyl-3-oxohex-5-enoate?
The InChIKey is KYIMBMWLYGHFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(3)8(10)6-9(11)12-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of ethyl 4-methyl-3-oxohex-5-enoate?
ethyl 4-methyl-3-oxohex-5-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxohex-5-enoate is sourced from PubChem (CID 89324901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).