1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate

C26H42O4 — CID 3020636

IUPAC1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-16-20-29-25(27)23-18-14-15-19-24(23)26(28)30-21-22(6-3)17-8-5-2/h14-15,18-19,22H,4-13,16-17,20-21H2,1-3H3
InChIKeyGMMDKTJONHGTSN-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.36
Rot. Bonds17

About 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate

1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate (PubChem CID 3020636) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
PubChem CID3020636
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-16-20-29-25(27)23-18-14-15-19-24(23)26(28)30-21-22(6-3)17-8-5-2/h14-15,18-19,22H,4-13,16-17,20-21H2,1-3H3
InChIKeyGMMDKTJONHGTSN-UHFFFAOYSA-N
XLogP7.36
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 ≤ 57.36
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

2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate (CID 3020636) is 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
The InChIKey is GMMDKTJONHGTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-16-20-29-25(27)23-18-14-15-19-24(23)26(28)30-21-22(6-3)17-8-5-2/h14-15,18-19,22H,4-13,16-17,20-21H2,1-3H3.
What are the key properties of 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 3020636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).