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

C20H30O4 — CID 6818

IUPAC1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
InChIKeyAVOLBYOSCILFLL-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.02
Rot. Bonds11

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

1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate (PubChem CID 6818) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
PubChem CID6818
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
InChIKeyAVOLBYOSCILFLL-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate (CID 6818) is 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
The InChIKey is AVOLBYOSCILFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3.
What are the key properties of 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).