bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate

C20H30O8 — CID 67200284

IUPACbis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
SMILESCOC(CCCOC(=O)c1ccccc1C(=O)OCCCC(OC)OC)OC
InChIInChI=1S/C20H30O8/c1-23-17(24-2)11-7-13-27-19(21)15-9-5-6-10-16(15)20(22)28-14-8-12-18(25-3)26-4/h5-6,9-10,17-18H,7-8,11-14H2,1-4H3
InChIKeyXZNZPRQPYWRHML-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.80
Rot. Bonds14

About bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate

bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate (PubChem CID 67200284) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
PubChem CID67200284
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namebis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
SMILESCOC(CCCOC(=O)c1ccccc1C(=O)OCCCC(OC)OC)OC
InChIInChI=1S/C20H30O8/c1-23-17(24-2)11-7-13-27-19(21)15-9-5-6-10-16(15)20(22)28-14-8-12-18(25-3)26-4/h5-6,9-10,17-18H,7-8,11-14H2,1-4H3
InChIKeyXZNZPRQPYWRHML-UHFFFAOYSA-N
XLogP2.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
CID 175223027
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate (CID 67200284) is bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate is COC(CCCOC(=O)c1ccccc1C(=O)OCCCC(OC)OC)OC.
What is the InChIKey of bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate?
The InChIKey is XZNZPRQPYWRHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-23-17(24-2)11-7-13-27-19(21)15-9-5-6-10-16(15)20(22)28-14-8-12-18(25-3)26-4/h5-6,9-10,17-18H,7-8,11-14H2,1-4H3.
What are the key properties of bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate?
bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate has a molecular weight of 398.45 g/mol, XLogP of 2.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 67200284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).