bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate

C16H21FO4 — CID 23502306

IUPACbis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1cccc(F)c1C(=O)OCC(C)C
InChIInChI=1S/C16H21FO4/c1-10(2)8-20-15(18)12-6-5-7-13(17)14(12)16(19)21-9-11(3)4/h5-7,10-11H,8-9H2,1-4H3
InChIKeyYWWQTGPUZOJGPW-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.45
Rot. Bonds6

About bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate

bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate (PubChem CID 23502306) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
PubChem CID23502306
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Namebis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1cccc(F)c1C(=O)OCC(C)C
InChIInChI=1S/C16H21FO4/c1-10(2)8-20-15(18)12-6-5-7-13(17)14(12)16(19)21-9-11(3)4/h5-7,10-11H,8-9H2,1-4H3
InChIKeyYWWQTGPUZOJGPW-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 2,6-difluorobenzoate
CID 587969
bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
CID 138733994
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91711567
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-methylpropyl 3-methyl-2-(2-methylpropoxy)benzoate
CID 141402360

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate (CID 23502306) is bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate is CC(C)COC(=O)c1cccc(F)c1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate?
The InChIKey is YWWQTGPUZOJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-10(2)8-20-15(18)12-6-5-7-13(17)14(12)16(19)21-9-11(3)4/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate?
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate has a molecular weight of 296.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).