dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate

C16H22O6 — CID 11109672

IUPACdibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1cc(O)c(C(=O)OCCCC)cc1O
InChIInChI=1S/C16H22O6/c1-3-5-7-21-15(19)11-9-14(18)12(10-13(11)17)16(20)22-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyDKMQCMDYZORZKU-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.01
Rot. Bonds8

About dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate

dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate (PubChem CID 11109672) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
PubChem CID11109672
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1cc(O)c(C(=O)OCCCC)cc1O
InChIInChI=1S/C16H22O6/c1-3-5-7-21-15(19)11-9-14(18)12(10-13(11)17)16(20)22-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyDKMQCMDYZORZKU-UHFFFAOYSA-N
XLogP3.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,4,5-trihydroxybenzoate
CID 139941755
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
CID 16754298
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate?
The IUPAC name of dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate (CID 11109672) is dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate.
What is the SMILES notation for dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate?
The canonical SMILES for dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate is CCCCOC(=O)c1cc(O)c(C(=O)OCCCC)cc1O.
What is the InChIKey of dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate?
The InChIKey is DKMQCMDYZORZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-5-7-21-15(19)11-9-14(18)12(10-13(11)17)16(20)22-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3.
What are the key properties of dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate?
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 11109672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).