benzene;dibutyl benzene-1,2-dicarboxylate

C22H28O4 — CID 19818080

IUPACbenzene;dibutyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.c1ccccc1
InChIInChI=1S/C16H22O4.C6H6/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-2-4-6-5-3-1/h7-10H,3-6,11-12H2,1-2H3;1-6H
InChIKeyYIMVSNYEMMXPQM-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.29
Rot. Bonds8

About benzene;dibutyl benzene-1,2-dicarboxylate

benzene;dibutyl benzene-1,2-dicarboxylate (PubChem CID 19818080) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is benzene;dibutyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebenzene;dibutyl benzene-1,2-dicarboxylate
PubChem CID19818080
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namebenzene;dibutyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.c1ccccc1
InChIInChI=1S/C16H22O4.C6H6/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-2-4-6-5-3-1/h7-10H,3-6,11-12H2,1-2H3;1-6H
InChIKeyYIMVSNYEMMXPQM-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.29
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

dibutyl benzene-1,2-dicarboxylate
CID 69108201
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
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

Frequently Asked Questions

What is the IUPAC name of benzene;dibutyl benzene-1,2-dicarboxylate?
The IUPAC name of benzene;dibutyl benzene-1,2-dicarboxylate (CID 19818080) is benzene;dibutyl benzene-1,2-dicarboxylate.
What is the SMILES notation for benzene;dibutyl benzene-1,2-dicarboxylate?
The canonical SMILES for benzene;dibutyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCCCC.c1ccccc1.
What is the InChIKey of benzene;dibutyl benzene-1,2-dicarboxylate?
The InChIKey is YIMVSNYEMMXPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C6H6/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-2-4-6-5-3-1/h7-10H,3-6,11-12H2,1-2H3;1-6H.
What are the key properties of benzene;dibutyl benzene-1,2-dicarboxylate?
benzene;dibutyl benzene-1,2-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dibutyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 19818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).