bis(2-ethyldecyl) benzene-1,2-dicarboxylate

C32H54O4 — CID 18462811

IUPACbis(2-ethyldecyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCCCCCC
InChIInChI=1S/C32H54O4/c1-5-9-11-13-15-17-21-27(7-3)25-35-31(33)29-23-19-20-24-30(29)32(34)36-26-28(8-4)22-18-16-14-12-10-6-2/h19-20,23-24,27-28H,5-18,21-22,25-26H2,1-4H3
InChIKeyHQIMBIPZOZYNPB-UHFFFAOYSA-N
MW502.78 g/mol
LogP9.55
Rot. Bonds22

About bis(2-ethyldecyl) benzene-1,2-dicarboxylate

bis(2-ethyldecyl) benzene-1,2-dicarboxylate (PubChem CID 18462811) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is bis(2-ethyldecyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethyldecyl) benzene-1,2-dicarboxylate
PubChem CID18462811
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namebis(2-ethyldecyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCCCCCC
InChIInChI=1S/C32H54O4/c1-5-9-11-13-15-17-21-27(7-3)25-35-31(33)29-23-19-20-24-30(29)32(34)36-26-28(8-4)22-18-16-14-12-10-6-2/h19-20,23-24,27-28H,5-18,21-22,25-26H2,1-4H3
InChIKeyHQIMBIPZOZYNPB-UHFFFAOYSA-N
XLogP9.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 59.55
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

1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyldecyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-ethyldecyl) benzene-1,2-dicarboxylate (CID 18462811) is bis(2-ethyldecyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-ethyldecyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-ethyldecyl) benzene-1,2-dicarboxylate is CCCCCCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCCCCCC.
What is the InChIKey of bis(2-ethyldecyl) benzene-1,2-dicarboxylate?
The InChIKey is HQIMBIPZOZYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-5-9-11-13-15-17-21-27(7-3)25-35-31(33)29-23-19-20-24-30(29)32(34)36-26-28(8-4)22-18-16-14-12-10-6-2/h19-20,23-24,27-28H,5-18,21-22,25-26H2,1-4H3.
What are the key properties of bis(2-ethyldecyl) benzene-1,2-dicarboxylate?
bis(2-ethyldecyl) benzene-1,2-dicarboxylate has a molecular weight of 502.78 g/mol, XLogP of 9.55, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyldecyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 18462811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).