benzyl 3,5-dimethylbenzoate

C16H16O2 — CID 54359872

IUPACbenzyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H16O2/c1-12-8-13(2)10-15(9-12)16(17)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyVQYFWEJDIBIBEP-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.66
Rot. Bonds3

About benzyl 3,5-dimethylbenzoate

benzyl 3,5-dimethylbenzoate (PubChem CID 54359872) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is benzyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Namebenzyl 3,5-dimethylbenzoate
PubChem CID54359872
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Namebenzyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H16O2/c1-12-8-13(2)10-15(9-12)16(17)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyVQYFWEJDIBIBEP-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
benzyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylbenzoate
CID 167248446
[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
CID 101211856
benzyl benzoate
CID 2345
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 3-aminobenzoate;methanol
CID 142867139
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
2-[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]carbamoyl]benzoic acid
CID 11578903
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl 4-acetylbenzoate
CID 590101
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-dimethylbenzoate?
The IUPAC name of benzyl 3,5-dimethylbenzoate (CID 54359872) is benzyl 3,5-dimethylbenzoate.
What is the SMILES notation for benzyl 3,5-dimethylbenzoate?
The canonical SMILES for benzyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3,5-dimethylbenzoate?
The InChIKey is VQYFWEJDIBIBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-12-8-13(2)10-15(9-12)16(17)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of benzyl 3,5-dimethylbenzoate?
benzyl 3,5-dimethylbenzoate has a molecular weight of 240.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dimethylbenzoate is sourced from PubChem (CID 54359872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).