methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate

C17H24O5 — CID 118579626

IUPACmethyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate
SMILESC=C(OCCCOCCCOC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H24O5/c1-14(22-13-5-12-21-11-4-10-19-2)15-6-8-16(9-7-15)17(18)20-3/h6-9H,1,4-5,10-13H2,2-3H3
InChIKeyXXOHGPUIRDDTSD-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.90
Rot. Bonds11

About methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate

methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate (PubChem CID 118579626) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate
PubChem CID118579626
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate
SMILESC=C(OCCCOCCCOC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H24O5/c1-14(22-13-5-12-21-11-4-10-19-2)15-6-8-16(9-7-15)17(18)20-3/h6-9H,1,4-5,10-13H2,2-3H3
InChIKeyXXOHGPUIRDDTSD-UHFFFAOYSA-N
XLogP2.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate?
The IUPAC name of methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate (CID 118579626) is methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate is C=C(OCCCOCCCOC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate?
The InChIKey is XXOHGPUIRDDTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-14(22-13-5-12-21-11-4-10-19-2)15-6-8-16(9-7-15)17(18)20-3/h6-9H,1,4-5,10-13H2,2-3H3.
What are the key properties of methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate?
methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate has a molecular weight of 308.37 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(3-methoxypropoxy)propoxy]ethenyl]benzoate is sourced from PubChem (CID 118579626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).