4-oxohex-5-enyl 2-methylbutanoate

C11H18O3 — CID 165068177

IUPAC4-oxohex-5-enyl 2-methylbutanoate
SMILESC=CC(=O)CCCOC(=O)C(C)CC
InChIInChI=1S/C11H18O3/c1-4-9(3)11(13)14-8-6-7-10(12)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeySHTVBXUUVCFKKT-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds7

About 4-oxohex-5-enyl 2-methylbutanoate

4-oxohex-5-enyl 2-methylbutanoate (PubChem CID 165068177) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-oxohex-5-enyl 2-methylbutanoate.

Molecular Properties

Compound Name4-oxohex-5-enyl 2-methylbutanoate
PubChem CID165068177
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-oxohex-5-enyl 2-methylbutanoate
SMILESC=CC(=O)CCCOC(=O)C(C)CC
InChIInChI=1S/C11H18O3/c1-4-9(3)11(13)14-8-6-7-10(12)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeySHTVBXUUVCFKKT-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxohex-5-enyl 2-methylbutanoate?
The IUPAC name of 4-oxohex-5-enyl 2-methylbutanoate (CID 165068177) is 4-oxohex-5-enyl 2-methylbutanoate.
What is the SMILES notation for 4-oxohex-5-enyl 2-methylbutanoate?
The canonical SMILES for 4-oxohex-5-enyl 2-methylbutanoate is C=CC(=O)CCCOC(=O)C(C)CC.
What is the InChIKey of 4-oxohex-5-enyl 2-methylbutanoate?
The InChIKey is SHTVBXUUVCFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9(3)11(13)14-8-6-7-10(12)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 4-oxohex-5-enyl 2-methylbutanoate?
4-oxohex-5-enyl 2-methylbutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohex-5-enyl 2-methylbutanoate is sourced from PubChem (CID 165068177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).