methyl 4-methyl-3-pentylbenzoate

C14H20O2 — CID 142303739

IUPACmethyl 4-methyl-3-pentylbenzoate
SMILESCCCCCc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H20O2/c1-4-5-6-7-12-10-13(14(15)16-3)9-8-11(12)2/h8-10H,4-7H2,1-3H3
InChIKeyMAZQNTGKWJEFNG-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.51
Rot. Bonds5

About methyl 4-methyl-3-pentylbenzoate

methyl 4-methyl-3-pentylbenzoate (PubChem CID 142303739) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 4-methyl-3-pentylbenzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-pentylbenzoate
PubChem CID142303739
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 4-methyl-3-pentylbenzoate
SMILESCCCCCc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H20O2/c1-4-5-6-7-12-10-13(14(15)16-3)9-8-11(12)2/h8-10H,4-7H2,1-3H3
InChIKeyMAZQNTGKWJEFNG-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.51
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-(4-pentylphenyl)benzoate
CID 157124808
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(2-hexyl-4,5-dimethylphenyl)sulfonylbenzoate
CID 71378342
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
CID 145059495
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 3-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-4-octadecylbenzoate
CID 141007454
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
ethyl 3,4-dibutylbenzoate
CID 166060053

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-pentylbenzoate?
The IUPAC name of methyl 4-methyl-3-pentylbenzoate (CID 142303739) is methyl 4-methyl-3-pentylbenzoate.
What is the SMILES notation for methyl 4-methyl-3-pentylbenzoate?
The canonical SMILES for methyl 4-methyl-3-pentylbenzoate is CCCCCc1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 4-methyl-3-pentylbenzoate?
The InChIKey is MAZQNTGKWJEFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-5-6-7-12-10-13(14(15)16-3)9-8-11(12)2/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-3-pentylbenzoate?
methyl 4-methyl-3-pentylbenzoate has a molecular weight of 220.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-pentylbenzoate is sourced from PubChem (CID 142303739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).