(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate

C15H16O5 — CID 69128181

IUPAC(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
SMILESC=C(C)C(=O)OC(C(C)=O)C(=O)Oc1ccccc1C
InChIInChI=1S/C15H16O5/c1-9(2)14(17)20-13(11(4)16)15(18)19-12-8-6-5-7-10(12)3/h5-8,13H,1H2,2-4H3
InChIKeyYRYRDCRRYIWMKE-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.98
Rot. Bonds5

About (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate

(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate (PubChem CID 69128181) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
PubChem CID69128181
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
SMILESC=C(C)C(=O)OC(C(C)=O)C(=O)Oc1ccccc1C
InChIInChI=1S/C15H16O5/c1-9(2)14(17)20-13(11(4)16)15(18)19-12-8-6-5-7-10(12)3/h5-8,13H,1H2,2-4H3
InChIKeyYRYRDCRRYIWMKE-UHFFFAOYSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
N-tert-butyl-2-methylprop-2-enamide;(2-methylphenyl) 2-methylprop-2-enoate
CID 160689388
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
2-(2-methylphenoxy)-3-oxobutanoic acid
CID 14229589
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(2-methylphenyl) 2-methylpentanoate
CID 68905872
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
(2-methylphenyl) 2-methylidenehexanoate
CID 139998276
1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate
CID 174688717

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
The IUPAC name of (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate (CID 69128181) is (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate.
What is the SMILES notation for (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
The canonical SMILES for (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate is C=C(C)C(=O)OC(C(C)=O)C(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
The InChIKey is YRYRDCRRYIWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(2)14(17)20-13(11(4)16)15(18)19-12-8-6-5-7-10(12)3/h5-8,13H,1H2,2-4H3.
What are the key properties of (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate has a molecular weight of 276.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate is sourced from PubChem (CID 69128181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).