benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate

C21H26O3 — CID 57186620

IUPACbenzyl 4-[1-(2-methylbutoxy)ethyl]benzoate
SMILESCCC(C)COC(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-4-16(2)14-23-17(3)19-10-12-20(13-11-19)21(22)24-15-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3
InChIKeyJXEYEQANXSPRFV-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.17
Rot. Bonds8

About benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate

benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate (PubChem CID 57186620) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-(2-methylbutoxy)ethyl]benzoate
PubChem CID57186620
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Namebenzyl 4-[1-(2-methylbutoxy)ethyl]benzoate
SMILESCCC(C)COC(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-4-16(2)14-23-17(3)19-10-12-20(13-11-19)21(22)24-15-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3
InChIKeyJXEYEQANXSPRFV-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2-methylbutoxy)ethyl]benzoic acid
CID 14473442
benzyl 4-(1-hexanoyloxyethyl)benzoate
CID 14597166
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
benzyl 4-(3-ethoxypentoxy)benzoate
CID 163788919
benzyl benzoate
CID 2345
benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
CID 14597172
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-dimethylboranylbenzoate
CID 58436969
benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
CID 175789859
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate?
The IUPAC name of benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate (CID 57186620) is benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate.
What is the SMILES notation for benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate?
The canonical SMILES for benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate is CCC(C)COC(C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate?
The InChIKey is JXEYEQANXSPRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-16(2)14-23-17(3)19-10-12-20(13-11-19)21(22)24-15-18-8-6-5-7-9-18/h5-13,16-17H,4,14-15H2,1-3H3.
What are the key properties of benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate?
benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate has a molecular weight of 326.44 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate is sourced from PubChem (CID 57186620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).