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

C28H46O4 — CID 91741149

IUPACbis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
SMILESCCC(CC)CCC(CC)OC(=O)c1cccc(C(=O)OC(CC)CCC(CC)CC)c1
InChIInChI=1S/C28H46O4/c1-7-21(8-2)16-18-25(11-5)31-27(29)23-14-13-15-24(20-23)28(30)32-26(12-6)19-17-22(9-3)10-4/h13-15,20-22,25-26H,7-12,16-19H2,1-6H3
InChIKeyVFWKKILWHHEGHO-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.99
Rot. Bonds16

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

bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate (PubChem CID 91741149) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
PubChem CID91741149
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namebis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
SMILESCCC(CC)CCC(CC)OC(=O)c1cccc(C(=O)OC(CC)CCC(CC)CC)c1
InChIInChI=1S/C28H46O4/c1-7-21(8-2)16-18-25(11-5)31-27(29)23-14-13-15-24(20-23)28(30)32-26(12-6)19-17-22(9-3)10-4/h13-15,20-22,25-26H,7-12,16-19H2,1-6H3
InChIKeyVFWKKILWHHEGHO-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

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Related Compounds

bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
CID 69419554
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
1-hydroxypentan-3-yl benzoate
CID 66896563
octan-3-yl benzoate
CID 12820016
(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
CID 141062634
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248

Frequently Asked Questions

What is the IUPAC name of bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate (CID 91741149) is bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate is CCC(CC)CCC(CC)OC(=O)c1cccc(C(=O)OC(CC)CCC(CC)CC)c1.
What is the InChIKey of bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
The InChIKey is VFWKKILWHHEGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-7-21(8-2)16-18-25(11-5)31-27(29)23-14-13-15-24(20-23)28(30)32-26(12-6)19-17-22(9-3)10-4/h13-15,20-22,25-26H,7-12,16-19H2,1-6H3.
What are the key properties of bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
bis(6-ethyloctan-3-yl) benzene-1,3-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-1,3-dicarboxylate is sourced from PubChem (CID 91741149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).