benzoic acid;tert-butyl acetate

C13H18O4 — CID 143820890

IUPACbenzoic acid;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-5(7)8-6(2,3)4/h1-5H,(H,8,9);1-4H3
InChIKeyIJJLXXKWDUCZRG-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.73
Rot. Bonds1

About benzoic acid;tert-butyl acetate

benzoic acid;tert-butyl acetate (PubChem CID 143820890) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is benzoic acid;tert-butyl acetate.

Molecular Properties

Compound Namebenzoic acid;tert-butyl acetate
PubChem CID143820890
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebenzoic acid;tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-5(7)8-6(2,3)4/h1-5H,(H,8,9);1-4H3
InChIKeyIJJLXXKWDUCZRG-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;tert-butyl acetate?
The IUPAC name of benzoic acid;tert-butyl acetate (CID 143820890) is benzoic acid;tert-butyl acetate.
What is the SMILES notation for benzoic acid;tert-butyl acetate?
The canonical SMILES for benzoic acid;tert-butyl acetate is CC(=O)OC(C)(C)C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;tert-butyl acetate?
The InChIKey is IJJLXXKWDUCZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H12O2/c8-7(9)6-4-2-1-3-5-6;1-5(7)8-6(2,3)4/h1-5H,(H,8,9);1-4H3.
What are the key properties of benzoic acid;tert-butyl acetate?
benzoic acid;tert-butyl acetate has a molecular weight of 238.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tert-butyl acetate is sourced from PubChem (CID 143820890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).