methyl 2-[(E)-5-methoxypent-4-enyl]benzoate

C14H18O3 — CID 70273794

IUPACmethyl 2-[(E)-5-methoxypent-4-enyl]benzoate
SMILESCO/C=C/CCCc1ccccc1C(=O)OC
InChIInChI=1S/C14H18O3/c1-16-11-7-3-4-8-12-9-5-6-10-13(12)14(15)17-2/h5-7,9-11H,3-4,8H2,1-2H3/b11-7+
InChIKeyUIZBPQLALORJHX-YRNVUSSQSA-N
MW234.30 g/mol
LogP2.96
Rot. Bonds6

About methyl 2-[(E)-5-methoxypent-4-enyl]benzoate

methyl 2-[(E)-5-methoxypent-4-enyl]benzoate (PubChem CID 70273794) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-[(E)-5-methoxypent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-5-methoxypent-4-enyl]benzoate
PubChem CID70273794
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-[(E)-5-methoxypent-4-enyl]benzoate
SMILESCO/C=C/CCCc1ccccc1C(=O)OC
InChIInChI=1S/C14H18O3/c1-16-11-7-3-4-8-12-9-5-6-10-13(12)14(15)17-2/h5-7,9-11H,3-4,8H2,1-2H3/b11-7+
InChIKeyUIZBPQLALORJHX-YRNVUSSQSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

methyl 2-(4,4-dimethoxybutyl)benzoate
CID 71465760
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
methyl 2-[(4Z,6E)-6-bromo-4-ethenylocta-4,6-dienyl]benzoate
CID 143647606
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-5-methoxypent-4-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-5-methoxypent-4-enyl]benzoate (CID 70273794) is methyl 2-[(E)-5-methoxypent-4-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-5-methoxypent-4-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-5-methoxypent-4-enyl]benzoate is CO/C=C/CCCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-5-methoxypent-4-enyl]benzoate?
The InChIKey is UIZBPQLALORJHX-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H18O3/c1-16-11-7-3-4-8-12-9-5-6-10-13(12)14(15)17-2/h5-7,9-11H,3-4,8H2,1-2H3/b11-7+.
What are the key properties of methyl 2-[(E)-5-methoxypent-4-enyl]benzoate?
methyl 2-[(E)-5-methoxypent-4-enyl]benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-5-methoxypent-4-enyl]benzoate is sourced from PubChem (CID 70273794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).