dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate

C24H38O6 — CID 90075553

IUPACdibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C24H38O6/c1-5-9-15-27-21-19(23(25)29-17-11-7-3)13-14-20(22(21)28-16-10-6-2)24(26)30-18-12-8-4/h13-14H,5-12,15-18H2,1-4H3
InChIKeyWKIFENVJZJUITR-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.96
Rot. Bonds16

About dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate

dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate (PubChem CID 90075553) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
PubChem CID90075553
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namedibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCCCC)c(OCCCC)c1OCCCC
InChIInChI=1S/C24H38O6/c1-5-9-15-27-21-19(23(25)29-17-11-7-3)13-14-20(22(21)28-16-10-6-2)24(26)30-18-12-8-4/h13-14H,5-12,15-18H2,1-4H3
InChIKeyWKIFENVJZJUITR-UHFFFAOYSA-N
XLogP5.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.96
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

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-ethoxy-3-ethylbenzoate
CID 141402321
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
butyl 4-amino-2-methylbenzoate
CID 45089758
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate?
The IUPAC name of dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate (CID 90075553) is dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate?
The canonical SMILES for dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCCCC)c(OCCCC)c1OCCCC.
What is the InChIKey of dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate?
The InChIKey is WKIFENVJZJUITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-9-15-27-21-19(23(25)29-17-11-7-3)13-14-20(22(21)28-16-10-6-2)24(26)30-18-12-8-4/h13-14H,5-12,15-18H2,1-4H3.
What are the key properties of dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate?
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate has a molecular weight of 422.56 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 90075553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).