dioctyl 3-ethylbenzene-1,2-dicarboxylate

C26H42O4 — CID 138733910

IUPACdioctyl 3-ethylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(CC)c1C(=O)OCCCCCCCC
InChIInChI=1S/C26H42O4/c1-4-7-9-11-13-15-20-29-25(27)23-19-17-18-22(6-3)24(23)26(28)30-21-16-14-12-10-8-5-2/h17-19H,4-16,20-21H2,1-3H3
InChIKeyADYMZGJXXNVTOF-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.28
Rot. Bonds17

About dioctyl 3-ethylbenzene-1,2-dicarboxylate

dioctyl 3-ethylbenzene-1,2-dicarboxylate (PubChem CID 138733910) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is dioctyl 3-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 3-ethylbenzene-1,2-dicarboxylate
PubChem CID138733910
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namedioctyl 3-ethylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cccc(CC)c1C(=O)OCCCCCCCC
InChIInChI=1S/C26H42O4/c1-4-7-9-11-13-15-20-29-25(27)23-19-17-18-22(6-3)24(23)26(28)30-21-16-14-12-10-8-5-2/h17-19H,4-16,20-21H2,1-3H3
InChIKeyADYMZGJXXNVTOF-UHFFFAOYSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.28
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

triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of dioctyl 3-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of dioctyl 3-ethylbenzene-1,2-dicarboxylate (CID 138733910) is dioctyl 3-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 3-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for dioctyl 3-ethylbenzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1cccc(CC)c1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 3-ethylbenzene-1,2-dicarboxylate?
The InChIKey is ADYMZGJXXNVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-7-9-11-13-15-20-29-25(27)23-19-17-18-22(6-3)24(23)26(28)30-21-16-14-12-10-8-5-2/h17-19H,4-16,20-21H2,1-3H3.
What are the key properties of dioctyl 3-ethylbenzene-1,2-dicarboxylate?
dioctyl 3-ethylbenzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 138733910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).