methyl 3,4-ditert-butylbenzoate

C16H24O2 — CID 14173309

IUPACmethyl 3,4-ditert-butylbenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-15(2,3)12-9-8-11(14(17)18-7)10-13(12)16(4,5)6/h8-10H,1-7H3
InChIKeyFFOMMRKNKUMMQH-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.07
Rot. Bonds1

About methyl 3,4-ditert-butylbenzoate

methyl 3,4-ditert-butylbenzoate (PubChem CID 14173309) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 3,4-ditert-butylbenzoate.

Molecular Properties

Compound Namemethyl 3,4-ditert-butylbenzoate
PubChem CID14173309
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 3,4-ditert-butylbenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-15(2,3)12-9-8-11(14(17)18-7)10-13(12)16(4,5)6/h8-10H,1-7H3
InChIKeyFFOMMRKNKUMMQH-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-tert-butyl-4-hydroperoxybenzoate
CID 143859954
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
3,4-ditert-butyl-N-methylbenzamide
CID 146575850
1,2-ditert-butyl-4-(1-methoxyethenyl)benzene
CID 167641415
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 2-tert-butylquinoline-6-carboxylate
CID 57458162
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-ditert-butylbenzoate?
The IUPAC name of methyl 3,4-ditert-butylbenzoate (CID 14173309) is methyl 3,4-ditert-butylbenzoate.
What is the SMILES notation for methyl 3,4-ditert-butylbenzoate?
The canonical SMILES for methyl 3,4-ditert-butylbenzoate is COC(=O)c1ccc(C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3,4-ditert-butylbenzoate?
The InChIKey is FFOMMRKNKUMMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2,3)12-9-8-11(14(17)18-7)10-13(12)16(4,5)6/h8-10H,1-7H3.
What are the key properties of methyl 3,4-ditert-butylbenzoate?
methyl 3,4-ditert-butylbenzoate has a molecular weight of 248.37 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-ditert-butylbenzoate is sourced from PubChem (CID 14173309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).