2,2-dimethylbutane tribenzoate

C27H29O6-3 — CID 22607007

IUPAC2,2-dimethylbutane tribenzoate
SMILESCCC(C)(C)C.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/3C7H6O2.C6H14/c3*8-7(9)6-4-2-1-3-5-6;1-5-6(2,3)4/h3*1-5H,(H,8,9);5H2,1-4H3/p-3
InChIKeyKZHODFAFLMNHKN-UHFFFAOYSA-K
MW449.52 g/mol
LogP2.59
Rot. Bonds3

About 2,2-dimethylbutane tribenzoate

2,2-dimethylbutane tribenzoate (PubChem CID 22607007) has the molecular formula C27H29O6-3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2,2-dimethylbutane tribenzoate.

Molecular Properties

Compound Name2,2-dimethylbutane tribenzoate
PubChem CID22607007
Molecular FormulaC27H29O6-3
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name2,2-dimethylbutane tribenzoate
SMILESCCC(C)(C)C.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/3C7H6O2.C6H14/c3*8-7(9)6-4-2-1-3-5-6;1-5-6(2,3)4/h3*1-5H,(H,8,9);5H2,1-4H3/p-3
InChIKeyKZHODFAFLMNHKN-UHFFFAOYSA-K
XLogP2.59
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azanium;ethanol;benzoate
CID 158099559
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
fluoromethane benzoate
CID 162095004
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
azanium benzoate
CID 15830

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane tribenzoate?
The IUPAC name of 2,2-dimethylbutane tribenzoate (CID 22607007) is 2,2-dimethylbutane tribenzoate.
What is the SMILES notation for 2,2-dimethylbutane tribenzoate?
The canonical SMILES for 2,2-dimethylbutane tribenzoate is CCC(C)(C)C.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of 2,2-dimethylbutane tribenzoate?
The InChIKey is KZHODFAFLMNHKN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O2.C6H14/c3*8-7(9)6-4-2-1-3-5-6;1-5-6(2,3)4/h3*1-5H,(H,8,9);5H2,1-4H3/p-3.
What are the key properties of 2,2-dimethylbutane tribenzoate?
2,2-dimethylbutane tribenzoate has a molecular weight of 449.52 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane tribenzoate is sourced from PubChem (CID 22607007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).