(2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate

C11H16O3 — CID 20663746

IUPAC(2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C(=O)C(=C)C
InChIInChI=1S/C11H16O3/c1-7(2)10(12)9(5)6-14-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3
InChIKeyYVTDDFHOVHAKKF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.89
Rot. Bonds5

About (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate

(2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate (PubChem CID 20663746) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
PubChem CID20663746
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C(=O)C(=C)C
InChIInChI=1S/C11H16O3/c1-7(2)10(12)9(5)6-14-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3
InChIKeyYVTDDFHOVHAKKF-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate (CID 20663746) is (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C(=O)C(=C)C.
What is the InChIKey of (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate?
The InChIKey is YVTDDFHOVHAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)10(12)9(5)6-14-11(13)8(3)4/h9H,1,3,6H2,2,4-5H3.
What are the key properties of (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate?
(2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 20663746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).