methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate

C15H20O3 — CID 79622880

IUPACmethyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
SMILESC=CCc1ccccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C15H20O3/c1-5-8-12-9-6-7-10-13(12)18-11-15(2,3)14(16)17-4/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyYAZGWPLAFZNOKF-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.99
Rot. Bonds6

About methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate

methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate (PubChem CID 79622880) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
PubChem CID79622880
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
SMILESC=CCc1ccccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C15H20O3/c1-5-8-12-9-6-7-10-13(12)18-11-15(2,3)14(16)17-4/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyYAZGWPLAFZNOKF-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.99
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

methyl 3-[2-(2-aminopropyl)phenoxy]-2,2-dimethylpropanoate
CID 79621575
1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
CID 64994697
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
N-(2-methoxyethyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 2072678
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
methyl 2,2-dimethyl-3-(2-phenylphenoxy)propanoate
CID 79620429
N-(4-methoxyphenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407019
1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene
CID 64998365
N-(3-methoxyphenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407018
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate (CID 79622880) is methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate is C=CCc1ccccc1OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate?
The InChIKey is YAZGWPLAFZNOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-8-12-9-6-7-10-13(12)18-11-15(2,3)14(16)17-4/h5-7,9-10H,1,8,11H2,2-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate?
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate has a molecular weight of 248.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate is sourced from PubChem (CID 79622880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).