methyl 2-(4-methoxybut-2-enoxy)benzoate

C13H16O4 — CID 54063780

IUPACmethyl 2-(4-methoxybut-2-enoxy)benzoate
SMILESCOCC=CCOc1ccccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-15-9-5-6-10-17-12-8-4-3-7-11(12)13(14)16-2/h3-8H,9-10H2,1-2H3
InChIKeyMBNYLGJKVHYIBJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-(4-methoxybut-2-enoxy)benzoate

methyl 2-(4-methoxybut-2-enoxy)benzoate (PubChem CID 54063780) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-(4-methoxybut-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxybut-2-enoxy)benzoate
PubChem CID54063780
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-(4-methoxybut-2-enoxy)benzoate
SMILESCOCC=CCOc1ccccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-15-9-5-6-10-17-12-8-4-3-7-11(12)13(14)16-2/h3-8H,9-10H2,1-2H3
InChIKeyMBNYLGJKVHYIBJ-UHFFFAOYSA-N
XLogP2.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chlorobut-2-enoxy)benzoate
CID 77051271
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-[5-(9H-fluoren-9-yl)pentoxy]benzoate
CID 10452745
ethane;methyl 2-methoxybenzoate
CID 178037044
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
CID 77051609
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxybut-2-enoxy)benzoate?
The IUPAC name of methyl 2-(4-methoxybut-2-enoxy)benzoate (CID 54063780) is methyl 2-(4-methoxybut-2-enoxy)benzoate.
What is the SMILES notation for methyl 2-(4-methoxybut-2-enoxy)benzoate?
The canonical SMILES for methyl 2-(4-methoxybut-2-enoxy)benzoate is COCC=CCOc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(4-methoxybut-2-enoxy)benzoate?
The InChIKey is MBNYLGJKVHYIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-9-5-6-10-17-12-8-4-3-7-11(12)13(14)16-2/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-(4-methoxybut-2-enoxy)benzoate?
methyl 2-(4-methoxybut-2-enoxy)benzoate has a molecular weight of 236.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxybut-2-enoxy)benzoate is sourced from PubChem (CID 54063780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).