methyl 3-methyl-5-(2-methylpropyl)benzoate

C13H18O2 — CID 118269257

IUPACmethyl 3-methyl-5-(2-methylpropyl)benzoate
SMILESCOC(=O)c1cc(C)cc(CC(C)C)c1
InChIInChI=1S/C13H18O2/c1-9(2)5-11-6-10(3)7-12(8-11)13(14)15-4/h6-9H,5H2,1-4H3
InChIKeyWKOZKSWDVQNJLP-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.98
Rot. Bonds3

About methyl 3-methyl-5-(2-methylpropyl)benzoate

methyl 3-methyl-5-(2-methylpropyl)benzoate (PubChem CID 118269257) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 3-methyl-5-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(2-methylpropyl)benzoate
PubChem CID118269257
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl 3-methyl-5-(2-methylpropyl)benzoate
SMILESCOC(=O)c1cc(C)cc(CC(C)C)c1
InChIInChI=1S/C13H18O2/c1-9(2)5-11-6-10(3)7-12(8-11)13(14)15-4/h6-9H,5H2,1-4H3
InChIKeyWKOZKSWDVQNJLP-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
CID 89125580
CID 89125580
ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
CID 176956995
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-(1-aminopropan-2-yloxy)-5-methylbenzoate
CID 135226502
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(2-methylpropyl)benzoate?
The IUPAC name of methyl 3-methyl-5-(2-methylpropyl)benzoate (CID 118269257) is methyl 3-methyl-5-(2-methylpropyl)benzoate.
What is the SMILES notation for methyl 3-methyl-5-(2-methylpropyl)benzoate?
The canonical SMILES for methyl 3-methyl-5-(2-methylpropyl)benzoate is COC(=O)c1cc(C)cc(CC(C)C)c1.
What is the InChIKey of methyl 3-methyl-5-(2-methylpropyl)benzoate?
The InChIKey is WKOZKSWDVQNJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)5-11-6-10(3)7-12(8-11)13(14)15-4/h6-9H,5H2,1-4H3.
What are the key properties of methyl 3-methyl-5-(2-methylpropyl)benzoate?
methyl 3-methyl-5-(2-methylpropyl)benzoate has a molecular weight of 206.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(2-methylpropyl)benzoate is sourced from PubChem (CID 118269257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).