3,5-ditert-butylbenzoate;ethane;benzoate

C24H32O4-2 — CID 91337173

IUPAC3,5-ditert-butylbenzoate;ethane;benzoate
SMILESCC.CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1.O=C([O-])c1ccccc1
InChIInChI=1S/C15H22O2.C7H6O2.C2H6/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2/h7-9H,1-6H3,(H,16,17);1-5H,(H,8,9);1-2H3/p-2
InChIKeyYIBYCBUUEKJDPK-UHFFFAOYSA-L
MW384.52 g/mol
LogP3.72
Rot. Bonds2

About 3,5-ditert-butylbenzoate;ethane;benzoate

3,5-ditert-butylbenzoate;ethane;benzoate (PubChem CID 91337173) has the molecular formula C24H32O4-2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3,5-ditert-butylbenzoate;ethane;benzoate.

Molecular Properties

Compound Name3,5-ditert-butylbenzoate;ethane;benzoate
PubChem CID91337173
Molecular FormulaC24H32O4-2
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name3,5-ditert-butylbenzoate;ethane;benzoate
SMILESCC.CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1.O=C([O-])c1ccccc1
InChIInChI=1S/C15H22O2.C7H6O2.C2H6/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2/h7-9H,1-6H3,(H,16,17);1-5H,(H,8,9);1-2H3/p-2
InChIKeyYIBYCBUUEKJDPK-UHFFFAOYSA-L
XLogP3.72
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzoate;ethane;benzoate?
The IUPAC name of 3,5-ditert-butylbenzoate;ethane;benzoate (CID 91337173) is 3,5-ditert-butylbenzoate;ethane;benzoate.
What is the SMILES notation for 3,5-ditert-butylbenzoate;ethane;benzoate?
The canonical SMILES for 3,5-ditert-butylbenzoate;ethane;benzoate is CC.CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1.O=C([O-])c1ccccc1.
What is the InChIKey of 3,5-ditert-butylbenzoate;ethane;benzoate?
The InChIKey is YIBYCBUUEKJDPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H22O2.C7H6O2.C2H6/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6;8-7(9)6-4-2-1-3-5-6;1-2/h7-9H,1-6H3,(H,16,17);1-5H,(H,8,9);1-2H3/p-2.
What are the key properties of 3,5-ditert-butylbenzoate;ethane;benzoate?
3,5-ditert-butylbenzoate;ethane;benzoate has a molecular weight of 384.52 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzoate;ethane;benzoate is sourced from PubChem (CID 91337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).