2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate

C17H26O2 — CID 142470082

IUPAC2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(C)(C)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-12-9-8-10-13(2)14(12)15(18)19-11-17(6,7)16(3,4)5/h8-10H,11H2,1-7H3
InChIKeyDQKPAJJXGREGKF-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.53
Rot. Bonds3

About 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate

2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate (PubChem CID 142470082) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate.

Molecular Properties

Compound Name2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
PubChem CID142470082
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(C)(C)C(C)(C)C
InChIInChI=1S/C17H26O2/c1-12-9-8-10-13(2)14(12)15(18)19-11-17(6,7)16(3,4)5/h8-10H,11H2,1-7H3
InChIKeyDQKPAJJXGREGKF-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,6-dimethylbenzoate
CID 520807
(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
CID 135339120
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]-6-methylbenzoate
CID 10706801
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
propyl 2-fluoro-6-methylbenzoate
CID 135122544
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid
CID 57093519

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate?
The IUPAC name of 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate (CID 142470082) is 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate.
What is the SMILES notation for 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate?
The canonical SMILES for 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(C)(C)C(C)(C)C.
What is the InChIKey of 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate?
The InChIKey is DQKPAJJXGREGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-9-8-10-13(2)14(12)15(18)19-11-17(6,7)16(3,4)5/h8-10H,11H2,1-7H3.
What are the key properties of 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate?
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate has a molecular weight of 262.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate is sourced from PubChem (CID 142470082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).