tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate

C20H32O2 — CID 130350629

IUPACtert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
SMILESCC(C)CC(c1ccc(C(=O)OC(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C20H32O2/c1-14(2)13-17(19(3,4)5)15-9-11-16(12-10-15)18(21)22-20(6,7)8/h9-12,14,17H,13H2,1-8H3
InChIKeyLPJAFPOZRABRES-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate

tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate (PubChem CID 130350629) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
PubChem CID130350629
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Nametert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
SMILESCC(C)CC(c1ccc(C(=O)OC(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C20H32O2/c1-14(2)13-17(19(3,4)5)15-9-11-16(12-10-15)18(21)22-20(6,7)8/h9-12,14,17H,13H2,1-8H3
InChIKeyLPJAFPOZRABRES-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate
CID 14774614
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
tert-butyl 4-[6-(4-hydroxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-4-yl]benzoate
CID 54252059
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate?
The IUPAC name of tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate (CID 130350629) is tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate?
The canonical SMILES for tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate is CC(C)CC(c1ccc(C(=O)OC(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate?
The InChIKey is LPJAFPOZRABRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)13-17(19(3,4)5)15-9-11-16(12-10-15)18(21)22-20(6,7)8/h9-12,14,17H,13H2,1-8H3.
What are the key properties of tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate?
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate has a molecular weight of 304.47 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate is sourced from PubChem (CID 130350629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).