methyl 4-(2-prop-2-enylphenoxy)butanoate

C14H18O3 — CID 43608103

IUPACmethyl 4-(2-prop-2-enylphenoxy)butanoate
SMILESC=CCc1ccccc1OCCCC(=O)OC
InChIInChI=1S/C14H18O3/c1-3-7-12-8-4-5-9-13(12)17-11-6-10-14(15)16-2/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyKAZITZZMEFXOPB-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.75
Rot. Bonds7

About methyl 4-(2-prop-2-enylphenoxy)butanoate

methyl 4-(2-prop-2-enylphenoxy)butanoate (PubChem CID 43608103) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-(2-prop-2-enylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-prop-2-enylphenoxy)butanoate
PubChem CID43608103
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-(2-prop-2-enylphenoxy)butanoate
SMILESC=CCc1ccccc1OCCCC(=O)OC
InChIInChI=1S/C14H18O3/c1-3-7-12-8-4-5-9-13(12)17-11-6-10-14(15)16-2/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyKAZITZZMEFXOPB-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
CID 10331498
N-(2-methoxyethyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 2072678
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
CID 54122061
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-prop-2-enylphenoxy)butanoate?
The IUPAC name of methyl 4-(2-prop-2-enylphenoxy)butanoate (CID 43608103) is methyl 4-(2-prop-2-enylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-prop-2-enylphenoxy)butanoate?
The canonical SMILES for methyl 4-(2-prop-2-enylphenoxy)butanoate is C=CCc1ccccc1OCCCC(=O)OC.
What is the InChIKey of methyl 4-(2-prop-2-enylphenoxy)butanoate?
The InChIKey is KAZITZZMEFXOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-7-12-8-4-5-9-13(12)17-11-6-10-14(15)16-2/h3-5,8-9H,1,6-7,10-11H2,2H3.
What are the key properties of methyl 4-(2-prop-2-enylphenoxy)butanoate?
methyl 4-(2-prop-2-enylphenoxy)butanoate has a molecular weight of 234.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-prop-2-enylphenoxy)butanoate is sourced from PubChem (CID 43608103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).