tert-butyl benzoate

C11H14O2 — CID 135038599

IUPACtert-butyl benzoate
SMILESCC(C)(C)[18O]C(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3/i13+2
InChIKeyLYDRKKWPKKEMNZ-ALWQSETLSA-N
MW180.23 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl benzoate

tert-butyl benzoate (PubChem CID 135038599) has the molecular formula C11H14O2 and a molecular weight of 180.23 g/mol. Its IUPAC name is tert-butyl benzoate.

Molecular Properties

Compound Nametert-butyl benzoate
PubChem CID135038599
Molecular FormulaC11H14O2
Molecular Weight180.23 g/mol
Exact Mass180.10
IUPAC Nametert-butyl benzoate
SMILESCC(C)(C)[18O]C(=O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3/i13+2
InChIKeyLYDRKKWPKKEMNZ-ALWQSETLSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylpropane;diphenylmethanone
CID 159191976
ethane;1-phenylethanone;2,2,3,3-tetramethylbutane
CID 157312693
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
benzoic acid;methanol
CID 67901482
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
benzoic acid;methanamine
CID 158244769
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478

Frequently Asked Questions

What is the IUPAC name of tert-butyl benzoate?
The IUPAC name of tert-butyl benzoate (CID 135038599) is tert-butyl benzoate.
What is the SMILES notation for tert-butyl benzoate?
The canonical SMILES for tert-butyl benzoate is CC(C)(C)[18O]C(=O)c1ccccc1.
What is the InChIKey of tert-butyl benzoate?
The InChIKey is LYDRKKWPKKEMNZ-ALWQSETLSA-N. The full InChI is InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3/i13+2.
What are the key properties of tert-butyl benzoate?
tert-butyl benzoate has a molecular weight of 180.23 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl benzoate is sourced from PubChem (CID 135038599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).