diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate

C20H30O6 — CID 639937

IUPACdiethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
SMILESCCCCOc1cc(C(=O)OCC)c(OCCCC)cc1C(=O)OCC
InChIInChI=1S/C20H30O6/c1-5-9-11-25-17-13-16(20(22)24-8-4)18(26-12-10-6-2)14-15(17)19(21)23-7-3/h13-14H,5-12H2,1-4H3
InChIKeyCCZNEBGEKGZMBW-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.40
Rot. Bonds12

About diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate

diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate (PubChem CID 639937) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
PubChem CID639937
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namediethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
SMILESCCCCOc1cc(C(=O)OCC)c(OCCCC)cc1C(=O)OCC
InChIInChI=1S/C20H30O6/c1-5-9-11-25-17-13-16(20(22)24-8-4)18(26-12-10-6-2)14-15(17)19(21)23-7-3/h13-14H,5-12H2,1-4H3
InChIKeyCCZNEBGEKGZMBW-UHFFFAOYSA-N
XLogP4.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.40
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

diethyl 2,5-bis[2-(2-hydroxyethoxy)ethoxy]benzene-1,4-dicarboxylate
CID 101102266
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019
ethyl 2-amino-3-octoxybenzoate
CID 115547094

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate (CID 639937) is diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate is CCCCOc1cc(C(=O)OCC)c(OCCCC)cc1C(=O)OCC.
What is the InChIKey of diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate?
The InChIKey is CCZNEBGEKGZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-5-9-11-25-17-13-16(20(22)24-8-4)18(26-12-10-6-2)14-15(17)19(21)23-7-3/h13-14H,5-12H2,1-4H3.
What are the key properties of diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate?
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate has a molecular weight of 366.45 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 639937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).