ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate

C16H22O3 — CID 68984937

IUPACethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
SMILESCCOC(=O)C=CCc1ccccc1OCC(C)C
InChIInChI=1S/C16H22O3/c1-4-18-16(17)11-7-9-14-8-5-6-10-15(14)19-12-13(2)3/h5-8,10-11,13H,4,9,12H2,1-3H3
InChIKeyNPWCSEBEAUKURM-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.38
Rot. Bonds7

About ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate

ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate (PubChem CID 68984937) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
PubChem CID68984937
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
SMILESCCOC(=O)C=CCc1ccccc1OCC(C)C
InChIInChI=1S/C16H22O3/c1-4-18-16(17)11-7-9-14-8-5-6-10-15(14)19-12-13(2)3/h5-8,10-11,13H,4,9,12H2,1-3H3
InChIKeyNPWCSEBEAUKURM-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.38
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

ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
1-[2-(2-methylpropoxy)phenyl]propan-2-ol
CID 82161419
3-(2-ethylphenoxy)-2-methylpropanamide
CID 64765862
ethyl (E)-5-(2-iodophenoxy)pent-2-enoate
CID 11508466
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
1,1-diethyl-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
CID 60562621
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
CID 71713736
2-amino-2-(4-methylphenyl)-N-[[2-(2-methylpropoxy)phenyl]methyl]acetamide
CID 120667659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate?
The IUPAC name of ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate (CID 68984937) is ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate.
What is the SMILES notation for ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate?
The canonical SMILES for ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate is CCOC(=O)C=CCc1ccccc1OCC(C)C.
What is the InChIKey of ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate?
The InChIKey is NPWCSEBEAUKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-18-16(17)11-7-9-14-8-5-6-10-15(14)19-12-13(2)3/h5-8,10-11,13H,4,9,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate?
ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate is sourced from PubChem (CID 68984937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).