methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate

C14H16O4 — CID 15526246

IUPACmethyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)COC(C)=O
InChIInChI=1S/C14H16O4/c1-10-4-6-12(7-5-10)8-13(14(16)17-3)9-18-11(2)15/h4-8H,9H2,1-3H3/b13-8+
InChIKeyFZPUEZXBJCSKNG-MDWZMJQESA-N
MW248.28 g/mol
LogP2.11
Rot. Bonds4

About methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate

methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 15526246) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
PubChem CID15526246
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)COC(C)=O
InChIInChI=1S/C14H16O4/c1-10-4-6-12(7-5-10)8-13(14(16)17-3)9-18-11(2)15/h4-8H,9H2,1-3H3/b13-8+
InChIKeyFZPUEZXBJCSKNG-MDWZMJQESA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15262990
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate
CID 11321814

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate (CID 15526246) is methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1)COC(C)=O.
What is the InChIKey of methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is FZPUEZXBJCSKNG-MDWZMJQESA-N. The full InChI is InChI=1S/C14H16O4/c1-10-4-6-12(7-5-10)8-13(14(16)17-3)9-18-11(2)15/h4-8H,9H2,1-3H3/b13-8+.
What are the key properties of methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate?
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 15526246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).