bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate

C28H45FO4 — CID 69124711

IUPACbis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
SMILESCCCCC(CCC(C)C)OC(=O)c1ccc(F)cc1C(=O)OC(CCCC)CCC(C)C
InChIInChI=1S/C28H45FO4/c1-7-9-11-23(16-13-20(3)4)32-27(30)25-18-15-22(29)19-26(25)28(31)33-24(12-10-8-2)17-14-21(5)6/h15,18-21,23-24H,7-14,16-17H2,1-6H3
InChIKeyNPLYZKNINWNABN-UHFFFAOYSA-N
MW464.66 g/mol
LogP8.13
Rot. Bonds16

About bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate

bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate (PubChem CID 69124711) has the molecular formula C28H45FO4 and a molecular weight of 464.66 g/mol. Its IUPAC name is bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
PubChem CID69124711
Molecular FormulaC28H45FO4
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Namebis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
SMILESCCCCC(CCC(C)C)OC(=O)c1ccc(F)cc1C(=O)OC(CCCC)CCC(C)C
InChIInChI=1S/C28H45FO4/c1-7-9-11-23(16-13-20(3)4)32-27(30)25-18-15-22(29)19-26(25)28(31)33-24(12-10-8-2)17-14-21(5)6/h15,18-21,23-24H,7-14,16-17H2,1-6H3
InChIKeyNPLYZKNINWNABN-UHFFFAOYSA-N
XLogP8.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
dodecan-4-yl 2,4-difluorobenzoate
CID 91717409
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
dodecan-3-yl 2,5-difluorobenzoate
CID 91717408
tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
5-fluoro-2-(5-tritiooctan-4-yloxycarbonyl)benzoic acid
CID 91525582
5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 69124389
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139911680

Frequently Asked Questions

What is the IUPAC name of bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate (CID 69124711) is bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate is CCCCC(CCC(C)C)OC(=O)c1ccc(F)cc1C(=O)OC(CCCC)CCC(C)C.
What is the InChIKey of bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate?
The InChIKey is NPLYZKNINWNABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FO4/c1-7-9-11-23(16-13-20(3)4)32-27(30)25-18-15-22(29)19-26(25)28(31)33-24(12-10-8-2)17-14-21(5)6/h15,18-21,23-24H,7-14,16-17H2,1-6H3.
What are the key properties of bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate?
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate has a molecular weight of 464.66 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 69124711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).