benzyl 3-tert-butylbenzoate

C18H20O2 — CID 59132221

IUPACbenzyl 3-tert-butylbenzoate
SMILESCC(C)(C)c1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-18(2,3)16-11-7-10-15(12-16)17(19)20-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
InChIKeyRTFYTPUYLSEHBI-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.34
Rot. Bonds3

About benzyl 3-tert-butylbenzoate

benzyl 3-tert-butylbenzoate (PubChem CID 59132221) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is benzyl 3-tert-butylbenzoate.

Molecular Properties

Compound Namebenzyl 3-tert-butylbenzoate
PubChem CID59132221
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namebenzyl 3-tert-butylbenzoate
SMILESCC(C)(C)c1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-18(2,3)16-11-7-10-15(12-16)17(19)20-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
InChIKeyRTFYTPUYLSEHBI-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 178098727
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CID 11736317
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benzyl benzoate
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benzoyl 3-tert-butylbenzoate
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benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl 3-acetyloxybenzoate
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(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl acetate;benzyl benzoate
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benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050

Frequently Asked Questions

What is the IUPAC name of benzyl 3-tert-butylbenzoate?
The IUPAC name of benzyl 3-tert-butylbenzoate (CID 59132221) is benzyl 3-tert-butylbenzoate.
What is the SMILES notation for benzyl 3-tert-butylbenzoate?
The canonical SMILES for benzyl 3-tert-butylbenzoate is CC(C)(C)c1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-tert-butylbenzoate?
The InChIKey is RTFYTPUYLSEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-18(2,3)16-11-7-10-15(12-16)17(19)20-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3.
What are the key properties of benzyl 3-tert-butylbenzoate?
benzyl 3-tert-butylbenzoate has a molecular weight of 268.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-tert-butylbenzoate is sourced from PubChem (CID 59132221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).