3,5-ditert-butylbenzoate

C15H21O2- — CID 6951692

IUPAC3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1
InChIInChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)/p-1
InChIKeyNCTSLPBQVXUAHR-UHFFFAOYSA-M
MW233.33 g/mol
LogP2.65
Rot. Bonds1

About 3,5-ditert-butylbenzoate

3,5-ditert-butylbenzoate (PubChem CID 6951692) has the molecular formula C15H21O2- and a molecular weight of 233.33 g/mol. Its IUPAC name is 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name3,5-ditert-butylbenzoate
PubChem CID6951692
Molecular FormulaC15H21O2-
Molecular Weight233.33 g/mol
Exact Mass233.15
IUPAC Name3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1
InChIInChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)/p-1
InChIKeyNCTSLPBQVXUAHR-UHFFFAOYSA-M
XLogP2.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-ditert-butylbenzoate;ethane;benzoate
CID 91337173
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
magnesium 4-tert-butylbenzoate
CID 21117899
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
3,5-dicarboxybenzoate
CID 5460728
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
disodium;5-(1,1-dihydroxyethoxysulfonyl)benzene-1,3-dicarboxylate
CID 87724499

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzoate?
The IUPAC name of 3,5-ditert-butylbenzoate (CID 6951692) is 3,5-ditert-butylbenzoate.
What is the SMILES notation for 3,5-ditert-butylbenzoate?
The canonical SMILES for 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butylbenzoate?
The InChIKey is NCTSLPBQVXUAHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)/p-1.
What are the key properties of 3,5-ditert-butylbenzoate?
3,5-ditert-butylbenzoate has a molecular weight of 233.33 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzoate is sourced from PubChem (CID 6951692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).