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

C14H18O3 — CID 11085712

IUPACmethyl 4-[(E)-5-methoxypent-4-enyl]benzoate
SMILESCO/C=C/CCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-16-11-5-3-4-6-12-7-9-13(10-8-12)14(15)17-2/h5,7-11H,3-4,6H2,1-2H3/b11-5+
InChIKeyUDUMQDQGSTVUSS-VZUCSPMQSA-N
MW234.29 g/mol
LogP2.96
Rot. Bonds6

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

methyl 4-[(E)-5-methoxypent-4-enyl]benzoate (PubChem CID 11085712) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-[(E)-5-methoxypent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-5-methoxypent-4-enyl]benzoate
PubChem CID11085712
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-[(E)-5-methoxypent-4-enyl]benzoate
SMILESCO/C=C/CCCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-16-11-5-3-4-6-12-7-9-13(10-8-12)14(15)17-2/h5,7-11H,3-4,6H2,1-2H3/b11-5+
InChIKeyUDUMQDQGSTVUSS-VZUCSPMQSA-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 ≤ 500234.29
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 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-hex-5-enylbenzoate
CID 15527474
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 2-[(E)-5-methoxypent-4-enyl]benzoate
CID 70273794
methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
CID 134922745
methyl 4-[3-(2-ethyl-5-hydroxyphenyl)propyl]benzoate
CID 67764675
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-5-methoxypent-4-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-5-methoxypent-4-enyl]benzoate (CID 11085712) is methyl 4-[(E)-5-methoxypent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-5-methoxypent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-5-methoxypent-4-enyl]benzoate is CO/C=C/CCCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-5-methoxypent-4-enyl]benzoate?
The InChIKey is UDUMQDQGSTVUSS-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H18O3/c1-16-11-5-3-4-6-12-7-9-13(10-8-12)14(15)17-2/h5,7-11H,3-4,6H2,1-2H3/b11-5+.
What are the key properties of methyl 4-[(E)-5-methoxypent-4-enyl]benzoate?
methyl 4-[(E)-5-methoxypent-4-enyl]benzoate has a molecular weight of 234.29 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 4-[(E)-5-methoxypent-4-enyl]benzoate is sourced from PubChem (CID 11085712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).