4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate

C21H32O6 — CID 141353538

IUPAC4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OC(COCC)COCC)c(CC)c1
InChIInChI=1S/C21H32O6/c1-5-9-12-26-20(22)17-10-11-19(16(6-2)13-17)21(23)27-18(14-24-7-3)15-25-8-4/h10-11,13,18H,5-9,12,14-15H2,1-4H3
InChIKeyCBNOXPMRGZBIFC-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.80
Rot. Bonds13

About 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate

4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate (PubChem CID 141353538) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate
PubChem CID141353538
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OC(COCC)COCC)c(CC)c1
InChIInChI=1S/C21H32O6/c1-5-9-12-26-20(22)17-10-11-19(16(6-2)13-17)21(23)27-18(14-24-7-3)15-25-8-4/h10-11,13,18H,5-9,12,14-15H2,1-4H3
InChIKeyCBNOXPMRGZBIFC-UHFFFAOYSA-N
XLogP3.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.80
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

1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
butyl 4-amino-3-hydroxybenzoate
CID 10727111
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
butyl 4-chloro-3-fluorobenzoate
CID 107989502

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate (CID 141353538) is 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OC(COCC)COCC)c(CC)c1.
What is the InChIKey of 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate?
The InChIKey is CBNOXPMRGZBIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-5-9-12-26-20(22)17-10-11-19(16(6-2)13-17)21(23)27-18(14-24-7-3)15-25-8-4/h10-11,13,18H,5-9,12,14-15H2,1-4H3.
What are the key properties of 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate?
4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.80, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-(1,3-diethoxypropan-2-yl) 2-ethylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 141353538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).