methyl 2-(1-phenylbut-3-enoxy)acetate

C13H16O3 — CID 11775632

IUPACmethyl 2-(1-phenylbut-3-enoxy)acetate
SMILESC=CCC(OCC(=O)OC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-7-12(16-10-13(14)15-2)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3
InChIKeyOTGXTPNWQXMQED-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-(1-phenylbut-3-enoxy)acetate

methyl 2-(1-phenylbut-3-enoxy)acetate (PubChem CID 11775632) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-(1-phenylbut-3-enoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(1-phenylbut-3-enoxy)acetate
PubChem CID11775632
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-(1-phenylbut-3-enoxy)acetate
SMILESC=CCC(OCC(=O)OC)c1ccccc1
InChIInChI=1S/C13H16O3/c1-3-7-12(16-10-13(14)15-2)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3
InChIKeyOTGXTPNWQXMQED-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
1-phenylbut-3-enyl carbamate
CID 126509930
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
trimethyl-[(S)-phenyl-[(1S)-1-phenylbut-3-enoxy]methyl]silane
CID 15532498
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-phenylbut-3-enoxy)acetate?
The IUPAC name of methyl 2-(1-phenylbut-3-enoxy)acetate (CID 11775632) is methyl 2-(1-phenylbut-3-enoxy)acetate.
What is the SMILES notation for methyl 2-(1-phenylbut-3-enoxy)acetate?
The canonical SMILES for methyl 2-(1-phenylbut-3-enoxy)acetate is C=CCC(OCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(1-phenylbut-3-enoxy)acetate?
The InChIKey is OTGXTPNWQXMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-7-12(16-10-13(14)15-2)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3.
What are the key properties of methyl 2-(1-phenylbut-3-enoxy)acetate?
methyl 2-(1-phenylbut-3-enoxy)acetate has a molecular weight of 220.27 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylbut-3-enoxy)acetate is sourced from PubChem (CID 11775632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).