(5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate

C11H16O3 — CID 23390665

IUPAC(5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCCOC(=O)C(=C)C
InChIInChI=1S/C11H16O3/c1-8(2)10(12)6-5-7-14-11(13)9(3)4/h1,3,5-7H2,2,4H3
InChIKeyIETZRHCALUIUPS-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds6

About (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate

(5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate (PubChem CID 23390665) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
PubChem CID23390665
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCCOC(=O)C(=C)C
InChIInChI=1S/C11H16O3/c1-8(2)10(12)6-5-7-14-11(13)9(3)4/h1,3,5-7H2,2,4H3
InChIKeyIETZRHCALUIUPS-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
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 (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate (CID 23390665) is (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CCCOC(=O)C(=C)C.
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
The InChIKey is IETZRHCALUIUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)10(12)6-5-7-14-11(13)9(3)4/h1,3,5-7H2,2,4H3.
What are the key properties of (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate?
(5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 23390665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).