2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate

C20H30O5 — CID 91719693

IUPAC2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C20H30O5/c1-6-7-10-13-23-18(21)16-11-8-9-12-17(16)19(22)25-15(2)14-24-20(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3
InChIKeyVUSWZALBSQVHEO-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.39
Rot. Bonds9

About 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate

2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate (PubChem CID 91719693) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate
PubChem CID91719693
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OC(C)COC(C)(C)C
InChIInChI=1S/C20H30O5/c1-6-7-10-13-23-18(21)16-11-8-9-12-17(16)19(22)25-15(2)14-24-20(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3
InChIKeyVUSWZALBSQVHEO-UHFFFAOYSA-N
XLogP4.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 91719684
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
diicosyl benzene-1,2-dicarboxylate
CID 22491819
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
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 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate (CID 91719693) is 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OC(C)COC(C)(C)C.
What is the InChIKey of 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate?
The InChIKey is VUSWZALBSQVHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-6-7-10-13-23-18(21)16-11-8-9-12-17(16)19(22)25-15(2)14-24-20(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3.
What are the key properties of 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate?
2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).