methyl 4-[4-(6-oxoheptyl)phenyl]benzoate

C21H24O3 — CID 142052369

IUPACmethyl 4-[4-(6-oxoheptyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCCCCC(C)=O)cc2)cc1
InChIInChI=1S/C21H24O3/c1-16(22)6-4-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21(23)24-2/h8-15H,3-7H2,1-2H3
InChIKeyVIAZSPVSPSHQES-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.83
Rot. Bonds8

About methyl 4-[4-(6-oxoheptyl)phenyl]benzoate

methyl 4-[4-(6-oxoheptyl)phenyl]benzoate (PubChem CID 142052369) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 4-[4-(6-oxoheptyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(6-oxoheptyl)phenyl]benzoate
PubChem CID142052369
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namemethyl 4-[4-(6-oxoheptyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCCCCC(C)=O)cc2)cc1
InChIInChI=1S/C21H24O3/c1-16(22)6-4-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21(23)24-2/h8-15H,3-7H2,1-2H3
InChIKeyVIAZSPVSPSHQES-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-hex-5-enylbenzoate
CID 15527474
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[(4E)-4-(hydroxymethylidene)-5-oxohexyl]benzoate
CID 134922745
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(6-oxoheptyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(6-oxoheptyl)phenyl]benzoate (CID 142052369) is methyl 4-[4-(6-oxoheptyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(6-oxoheptyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(6-oxoheptyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CCCCCC(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-(6-oxoheptyl)phenyl]benzoate?
The InChIKey is VIAZSPVSPSHQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-16(22)6-4-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21(23)24-2/h8-15H,3-7H2,1-2H3.
What are the key properties of methyl 4-[4-(6-oxoheptyl)phenyl]benzoate?
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate has a molecular weight of 324.42 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(6-oxoheptyl)phenyl]benzoate is sourced from PubChem (CID 142052369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).