ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C16H24O5 — CID 142213169

IUPACethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCC.COC(=O)/C=C/c1ccc(OC)cc1.COC(C)=O
InChIInChI=1S/C11H12O3.C3H6O2.C2H6/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2;1-3(4)5-2;1-2/h3-8H,1-2H3;1-2H3;1-2H3/b8-5+;;
InChIKeyJWOYYNLVTZBOLV-RMZRELHQSA-N
MW296.36 g/mol
LogP3.09
Rot. Bonds3

About ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate

ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 142213169) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID142213169
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCC.COC(=O)/C=C/c1ccc(OC)cc1.COC(C)=O
InChIInChI=1S/C11H12O3.C3H6O2.C2H6/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2;1-3(4)5-2;1-2/h3-8H,1-2H3;1-2H3;1-2H3/b8-5+;;
InChIKeyJWOYYNLVTZBOLV-RMZRELHQSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.09
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

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
CID 158937132
CID 158937132
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl (E)-3-(4-trimethylsilyloxyphenyl)prop-2-enoate
CID 5377244
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117

Frequently Asked Questions

What is the IUPAC name of ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 142213169) is ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is CC.COC(=O)/C=C/c1ccc(OC)cc1.COC(C)=O.
What is the InChIKey of ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is JWOYYNLVTZBOLV-RMZRELHQSA-N. The full InChI is InChI=1S/C11H12O3.C3H6O2.C2H6/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2;1-3(4)5-2;1-2/h3-8H,1-2H3;1-2H3;1-2H3/b8-5+;;.
What are the key properties of ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 296.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 142213169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).