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

C18H26O6 — CID 57031547

IUPACbis(4-methoxybutyl) benzene-1,2-dicarboxylate
SMILESCOCCCCOC(=O)c1ccccc1C(=O)OCCCCOC
InChIInChI=1S/C18H26O6/c1-21-11-5-7-13-23-17(19)15-9-3-4-10-16(15)18(20)24-14-8-6-12-22-2/h3-4,9-10H,5-8,11-14H2,1-2H3
InChIKeyUBCFNGJGWYFXLK-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.85
Rot. Bonds12

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

bis(4-methoxybutyl) benzene-1,2-dicarboxylate (PubChem CID 57031547) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is bis(4-methoxybutyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methoxybutyl) benzene-1,2-dicarboxylate
PubChem CID57031547
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namebis(4-methoxybutyl) benzene-1,2-dicarboxylate
SMILESCOCCCCOC(=O)c1ccccc1C(=O)OCCCCOC
InChIInChI=1S/C18H26O6/c1-21-11-5-7-13-23-17(19)15-9-3-4-10-16(15)18(20)24-14-8-6-12-22-2/h3-4,9-10H,5-8,11-14H2,1-2H3
InChIKeyUBCFNGJGWYFXLK-UHFFFAOYSA-N
XLogP2.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
1-O-hexadecyl 2-O-(2-methoxyethyl) benzene-1,2-dicarboxylate
CID 6423568
3-methoxypropyl 2-aminobenzoate
CID 61278385
3-methoxypropyl 2-fluorobenzoate
CID 63297243
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
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
diicosyl benzene-1,2-dicarboxylate
CID 22491819
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxybutyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-methoxybutyl) benzene-1,2-dicarboxylate (CID 57031547) is bis(4-methoxybutyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-methoxybutyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-methoxybutyl) benzene-1,2-dicarboxylate is COCCCCOC(=O)c1ccccc1C(=O)OCCCCOC.
What is the InChIKey of bis(4-methoxybutyl) benzene-1,2-dicarboxylate?
The InChIKey is UBCFNGJGWYFXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-21-11-5-7-13-23-17(19)15-9-3-4-10-16(15)18(20)24-14-8-6-12-22-2/h3-4,9-10H,5-8,11-14H2,1-2H3.
What are the key properties of bis(4-methoxybutyl) benzene-1,2-dicarboxylate?
bis(4-methoxybutyl) benzene-1,2-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxybutyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 57031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).