methyl 4-methyl-3-(4-pentylphenyl)benzoate

C20H24O2 — CID 157124808

IUPACmethyl 4-methyl-3-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H24O2/c1-4-5-6-7-16-9-12-17(13-10-16)19-14-18(20(21)22-3)11-8-15(19)2/h8-14H,4-7H2,1-3H3
InChIKeyAIJPKGXTHFVFRR-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.18
Rot. Bonds6

About methyl 4-methyl-3-(4-pentylphenyl)benzoate

methyl 4-methyl-3-(4-pentylphenyl)benzoate (PubChem CID 157124808) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 4-methyl-3-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4-pentylphenyl)benzoate
PubChem CID157124808
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Namemethyl 4-methyl-3-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H24O2/c1-4-5-6-7-16-9-12-17(13-10-16)19-14-18(20(21)22-3)11-8-15(19)2/h8-14H,4-7H2,1-3H3
InChIKeyAIJPKGXTHFVFRR-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4-pentylphenyl)benzoate?
The IUPAC name of methyl 4-methyl-3-(4-pentylphenyl)benzoate (CID 157124808) is methyl 4-methyl-3-(4-pentylphenyl)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(4-pentylphenyl)benzoate?
The canonical SMILES for methyl 4-methyl-3-(4-pentylphenyl)benzoate is CCCCCc1ccc(-c2cc(C(=O)OC)ccc2C)cc1.
What is the InChIKey of methyl 4-methyl-3-(4-pentylphenyl)benzoate?
The InChIKey is AIJPKGXTHFVFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-4-5-6-7-16-9-12-17(13-10-16)19-14-18(20(21)22-3)11-8-15(19)2/h8-14H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-3-(4-pentylphenyl)benzoate?
methyl 4-methyl-3-(4-pentylphenyl)benzoate has a molecular weight of 296.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4-pentylphenyl)benzoate is sourced from PubChem (CID 157124808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).