methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate

C15H20O3 — CID 22894436

IUPACmethyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
SMILESC=C(COc1ccc(C(C)CC)cc1)C(=O)OC
InChIInChI=1S/C15H20O3/c1-5-11(2)13-6-8-14(9-7-13)18-10-12(3)15(16)17-4/h6-9,11H,3,5,10H2,1-2,4H3
InChIKeyVJEUPOQFDLOIFD-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.31
Rot. Bonds6

About methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate

methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate (PubChem CID 22894436) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
PubChem CID22894436
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
SMILESC=C(COc1ccc(C(C)CC)cc1)C(=O)OC
InChIInChI=1S/C15H20O3/c1-5-11(2)13-6-8-14(9-7-13)18-10-12(3)15(16)17-4/h6-9,11H,3,5,10H2,1-2,4H3
InChIKeyVJEUPOQFDLOIFD-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629
dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017628
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 7321326
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 7643309
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 918574
N-(4-bromophenyl)-2-(4-butan-2-ylphenoxy)acetamide
CID 3431562
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-butoxyphenyl)acetamide
CID 9319776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate (CID 22894436) is methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate is C=C(COc1ccc(C(C)CC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate?
The InChIKey is VJEUPOQFDLOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-11(2)13-6-8-14(9-7-13)18-10-12(3)15(16)17-4/h6-9,11H,3,5,10H2,1-2,4H3.
What are the key properties of methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate?
methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate is sourced from PubChem (CID 22894436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).