bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate

C28H46O4 — CID 6424146

IUPACbis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
SMILESCCC(CC)CCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C28H46O4/c1-7-21(8-2)17-19-23(11-5)31-27(29)25-15-13-14-16-26(25)28(30)32-24(12-6)20-18-22(9-3)10-4/h13-16,21-24H,7-12,17-20H2,1-6H3
InChIKeyXVYNMOMKXGFINE-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.99
Rot. Bonds16

About bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate

bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate (PubChem CID 6424146) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
PubChem CID6424146
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namebis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
SMILESCCC(CC)CCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCC(CC)CC
InChIInChI=1S/C28H46O4/c1-7-21(8-2)17-19-23(11-5)31-27(29)25-15-13-14-16-26(25)28(30)32-24(12-6)20-18-22(9-3)10-4/h13-16,21-24H,7-12,17-20H2,1-6H3
InChIKeyXVYNMOMKXGFINE-UHFFFAOYSA-N
XLogP7.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 91741149
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
octan-3-yl 2-aminobenzoate
CID 135329802
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562
5-benzoyloxyheptan-2-yl benzoate
CID 21302116

Frequently Asked Questions

What is the IUPAC name of bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate (CID 6424146) is bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate is CCC(CC)CCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCC(CC)CC.
What is the InChIKey of bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate?
The InChIKey is XVYNMOMKXGFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-7-21(8-2)17-19-23(11-5)31-27(29)25-15-13-14-16-26(25)28(30)32-24(12-6)20-18-22(9-3)10-4/h13-16,21-24H,7-12,17-20H2,1-6H3.
What are the key properties of bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate?
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).