2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate

C27H44O4 — CID 91720849

IUPAC2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)CCCCC
InChIInChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-18-22-30-26(28)24-20-16-17-21-25(24)27(29)31-23(6-3)19-15-8-5-2/h16-17,20-21,23H,4-15,18-19,22H2,1-3H3
InChIKeyQUBXWFOJIHKQRS-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.89
Rot. Bonds18

About 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate

2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate (PubChem CID 91720849) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
PubChem CID91720849
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)CCCCC
InChIInChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-18-22-30-26(28)24-20-16-17-21-25(24)27(29)31-23(6-3)19-15-8-5-2/h16-17,20-21,23H,4-15,18-19,22H2,1-3H3
InChIKeyQUBXWFOJIHKQRS-UHFFFAOYSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.89
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-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate (CID 91720849) is 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)CCCCC.
What is the InChIKey of 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate?
The InChIKey is QUBXWFOJIHKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-18-22-30-26(28)24-20-16-17-21-25(24)27(29)31-23(6-3)19-15-8-5-2/h16-17,20-21,23H,4-15,18-19,22H2,1-3H3.
What are the key properties of 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate?
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate has a molecular weight of 432.65 g/mol, XLogP of 7.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).