bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate

C28H42O8 — CID 175264378

IUPACbis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(=O)OCCCC
InChIInChI=1S/C28H42O8/c1-3-5-19-33-25(29)17-9-7-13-21-35-27(31)23-15-11-12-16-24(23)28(32)36-22-14-8-10-18-26(30)34-20-6-4-2/h11-12,15-16H,3-10,13-14,17-22H2,1-2H3
InChIKeySQLTWZNKWUZSKB-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.81
Rot. Bonds20

About bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate

bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate (PubChem CID 175264378) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
PubChem CID175264378
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Namebis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(=O)OCCCC
InChIInChI=1S/C28H42O8/c1-3-5-19-33-25(29)17-9-7-13-21-35-27(31)23-15-11-12-16-24(23)28(32)36-22-14-8-10-18-26(30)34-20-6-4-2/h11-12,15-16H,3-10,13-14,17-22H2,1-2H3
InChIKeySQLTWZNKWUZSKB-UHFFFAOYSA-N
XLogP5.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
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
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate (CID 175264378) is bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate is CCCCOC(=O)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(=O)OCCCC.
What is the InChIKey of bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate?
The InChIKey is SQLTWZNKWUZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-3-5-19-33-25(29)17-9-7-13-21-35-27(31)23-15-11-12-16-24(23)28(32)36-22-14-8-10-18-26(30)34-20-6-4-2/h11-12,15-16H,3-10,13-14,17-22H2,1-2H3.
What are the key properties of bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate?
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate has a molecular weight of 506.64 g/mol, XLogP of 5.81, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 175264378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).