2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate

C23H28O5 — CID 160865157

IUPAC2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate
SMILESCC(=O)OCC=Cc1ccccc1.CC(C)C(=O)OCCOc1ccccc1
InChIInChI=1S/C12H16O3.C11H12O2/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11;1-10(12)13-9-5-8-11-6-3-2-4-7-11/h3-7,10H,8-9H2,1-2H3;2-8H,9H2,1H3
InChIKeySKZXMYFENJXOHP-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.53
Rot. Bonds8

About 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate

2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate (PubChem CID 160865157) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate
PubChem CID160865157
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate
SMILESCC(=O)OCC=Cc1ccccc1.CC(C)C(=O)OCCOc1ccccc1
InChIInChI=1S/C12H16O3.C11H12O2/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11;1-10(12)13-9-5-8-11-6-3-2-4-7-11/h3-7,10H,8-9H2,1-2H3;2-8H,9H2,1H3
InChIKeySKZXMYFENJXOHP-UHFFFAOYSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
2-phenoxyethyl 2-aminopropanoate
CID 61301873
[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
CID 10611366
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
[(E)-3-(3-methylbut-1-en-2-yloxy)prop-1-enyl]benzene
CID 145420997
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
[(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enyl] acetate
CID 118260411
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxopentanoate
CID 11086061
2-(4-phenylphenoxy)ethyl acetate
CID 101023594

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate?
The IUPAC name of 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate (CID 160865157) is 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate.
What is the SMILES notation for 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate?
The canonical SMILES for 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate is CC(=O)OCC=Cc1ccccc1.CC(C)C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate?
The InChIKey is SKZXMYFENJXOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C11H12O2/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11;1-10(12)13-9-5-8-11-6-3-2-4-7-11/h3-7,10H,8-9H2,1-2H3;2-8H,9H2,1H3.
What are the key properties of 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate?
2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate has a molecular weight of 384.47 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-methylpropanoate;3-phenylprop-2-enyl acetate is sourced from PubChem (CID 160865157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).