ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate

C14H16O4 — CID 134918551

IUPACethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)COC(C)=O
InChIInChI=1S/C14H16O4/c1-3-17-14(16)13(10-18-11(2)15)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-
InChIKeyLJJQUURZTRRDNT-LCYFTJDESA-N
MW248.28 g/mol
LogP2.20
Rot. Bonds5

About ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate

ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate (PubChem CID 134918551) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
PubChem CID134918551
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)COC(C)=O
InChIInChI=1S/C14H16O4/c1-3-17-14(16)13(10-18-11(2)15)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-
InChIKeyLJJQUURZTRRDNT-LCYFTJDESA-N
XLogP2.20
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 ≤ 52.20
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-phenylprop-2-enoate
CID 10889836
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
CID 102149572
ethyl 2-benzylidenedecanoate
CID 70212022
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
ethyl acetate;stilbene
CID 159556390
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate (CID 134918551) is ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)COC(C)=O.
What is the InChIKey of ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate?
The InChIKey is LJJQUURZTRRDNT-LCYFTJDESA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-14(16)13(10-18-11(2)15)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9-.
What are the key properties of ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate?
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 134918551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).