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

C28H46O4 — CID 134246919

IUPACbis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
SMILESCCCCCC(CC)(CC)OC(=O)c1cccc(C(=O)OC(CC)(CC)CCCCC)c1
InChIInChI=1S/C28H46O4/c1-7-13-15-20-27(9-3,10-4)31-25(29)23-18-17-19-24(22-23)26(30)32-28(11-5,12-6)21-16-14-8-2/h17-19,22H,7-16,20-21H2,1-6H3
InChIKeyKEZMTMSYPAYJTQ-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.28
Rot. Bonds16

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

bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate (PubChem CID 134246919) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
PubChem CID134246919
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Namebis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
SMILESCCCCCC(CC)(CC)OC(=O)c1cccc(C(=O)OC(CC)(CC)CCCCC)c1
InChIInChI=1S/C28H46O4/c1-7-13-15-20-27(9-3,10-4)31-25(29)23-18-17-19-24(22-23)26(30)32-28(11-5,12-6)21-16-14-8-2/h17-19,22H,7-16,20-21H2,1-6H3
InChIKeyKEZMTMSYPAYJTQ-UHFFFAOYSA-N
XLogP8.28
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 ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyloctan-3-yl furan-2-carboxylate
CID 141389784
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-(1,3-dihydroxyheptan-3-yloxycarbonyl)benzoic acid
CID 68504182
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
3-ethyloctan-3-yl butanoate
CID 154020166
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate
CID 68510024
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate (CID 134246919) is bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate is CCCCCC(CC)(CC)OC(=O)c1cccc(C(=O)OC(CC)(CC)CCCCC)c1.
What is the InChIKey of bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
The InChIKey is KEZMTMSYPAYJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-7-13-15-20-27(9-3,10-4)31-25(29)23-18-17-19-24(22-23)26(30)32-28(11-5,12-6)21-16-14-8-2/h17-19,22H,7-16,20-21H2,1-6H3.
What are the key properties of bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate?
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 8.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 134246919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).