2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate

C30H50O4 — CID 91720439

IUPAC2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-29(31)26-21-18-19-22-27(26)30(32)34-28(24(2)3)25(4)5/h18-19,21-22,24-25,28H,6-17,20,23H2,1-5H3
InChIKeyMUDGAJVXWSJWKM-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.77
Rot. Bonds19

About 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate

2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate (PubChem CID 91720439) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate
PubChem CID91720439
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-29(31)26-21-18-19-22-27(26)30(32)34-28(24(2)3)25(4)5/h18-19,21-22,24-25,28H,6-17,20,23H2,1-5H3
InChIKeyMUDGAJVXWSJWKM-UHFFFAOYSA-N
XLogP8.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.77
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

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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 91719615
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate (CID 91720439) is 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate?
The InChIKey is MUDGAJVXWSJWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-33-29(31)26-21-18-19-22-27(26)30(32)34-28(24(2)3)25(4)5/h18-19,21-22,24-25,28H,6-17,20,23H2,1-5H3.
What are the key properties of 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate?
2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate has a molecular weight of 474.73 g/mol, XLogP of 8.77, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).