2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate

C14H16O4 — CID 20723903

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O4/c1-10(2)13(15)17-8-9-18-14(16)12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3
InChIKeyFSJHSJQEALZTIY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.27
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate (PubChem CID 20723903) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
PubChem CID20723903
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H16O4/c1-10(2)13(15)17-8-9-18-14(16)12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3
InChIKeyFSJHSJQEALZTIY-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
CID 58004905
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate
CID 176734652
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
CID 141454761
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate (CID 20723903) is 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?
The InChIKey is FSJHSJQEALZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(2)13(15)17-8-9-18-14(16)12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate has a molecular weight of 248.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate is sourced from PubChem (CID 20723903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).