methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate

C15H20O3 — CID 114469955

IUPACmethyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate
SMILESC=C(C)CCOCc1ccccc1CC(=O)OC
InChIInChI=1S/C15H20O3/c1-12(2)8-9-18-11-14-7-5-4-6-13(14)10-15(16)17-3/h4-7H,1,8-11H2,2-3H3
InChIKeyMDUAHEMJUDEQOH-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate

methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate (PubChem CID 114469955) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate
PubChem CID114469955
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate
SMILESC=C(C)CCOCc1ccccc1CC(=O)OC
InChIInChI=1S/C15H20O3/c1-12(2)8-9-18-11-14-7-5-4-6-13(14)10-15(16)17-3/h4-7H,1,8-11H2,2-3H3
InChIKeyMDUAHEMJUDEQOH-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.88
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

2-[2-(3-methylbut-3-enoxymethyl)phenyl]ethanamine
CID 114470709
2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine
CID 114470753
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(2-amino-2-methylpropoxy)methyl]phenyl]acetate
CID 106939943
N-[2-[2-(3-methylbut-3-enoxymethyl)phenyl]ethyl]cyclopropanamine
CID 114470752
[2-(4-oxopentanoyloxymethyl)phenyl]methyl 4-methylpent-4-enoate
CID 122496099
4-[(2-chlorophenyl)methoxy]butan-2-one
CID 62030218
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
CID 142715469
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
methyl 2-(2-butylphenyl)acetate
CID 141125258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate (CID 114469955) is methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate is C=C(C)CCOCc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate?
The InChIKey is MDUAHEMJUDEQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(2)8-9-18-11-14-7-5-4-6-13(14)10-15(16)17-3/h4-7H,1,8-11H2,2-3H3.
What are the key properties of methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate?
methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate has a molecular weight of 248.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate is sourced from PubChem (CID 114469955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).