methyl 4-methylbenzoate

C18H20O4 — CID 91113291

IUPACmethyl 4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1
InChIInChI=1S/2C9H10O2/c2*1-7-3-5-8(6-4-7)9(10)11-2/h2*3-6H,1-2H3
InChIKeyDWEYPCOAMRQKIT-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.56
Rot. Bonds2

About methyl 4-methylbenzoate

methyl 4-methylbenzoate (PubChem CID 91113291) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 4-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-methylbenzoate
PubChem CID91113291
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namemethyl 4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1
InChIInChI=1S/2C9H10O2/c2*1-7-3-5-8(6-4-7)9(10)11-2/h2*3-6H,1-2H3
InChIKeyDWEYPCOAMRQKIT-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
hexane;methyl 4-methylbenzoate
CID 143689226
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzoate?
The IUPAC name of methyl 4-methylbenzoate (CID 91113291) is methyl 4-methylbenzoate.
What is the SMILES notation for methyl 4-methylbenzoate?
The canonical SMILES for methyl 4-methylbenzoate is COC(=O)c1ccc(C)cc1.COC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzoate?
The InChIKey is DWEYPCOAMRQKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2/c2*1-7-3-5-8(6-4-7)9(10)11-2/h2*3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzoate?
methyl 4-methylbenzoate has a molecular weight of 300.35 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzoate is sourced from PubChem (CID 91113291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).