[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate

C14H14O5 — CID 172857381

IUPAC[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
SMILESC=C(C)C(=O)OCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C14H14O5/c1-10(2)13(16)18-8-12(15)9-19-14(17)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyYWYIYLMBVBRGOX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.53
Rot. Bonds6

About [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate

[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate (PubChem CID 172857381) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
PubChem CID172857381
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
SMILESC=C(C)C(=O)OCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C14H14O5/c1-10(2)13(16)18-8-12(15)9-19-14(17)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyYWYIYLMBVBRGOX-UHFFFAOYSA-N
XLogP1.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
(5-imino-2-oxohexyl) benzoate
CID 174724327
CID 172688243
CID 172688243
(4-hydroxy-2-methylidenebutyl) benzoate
CID 11160042
(4,4,4-trifluoro-2-oxobutyl) benzoate
CID 132573578
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate (CID 172857381) is [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate is C=C(C)C(=O)OCC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate?
The InChIKey is YWYIYLMBVBRGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-10(2)13(16)18-8-12(15)9-19-14(17)11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate?
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate has a molecular weight of 262.26 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate is sourced from PubChem (CID 172857381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).