1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate

C19H26O6 — CID 91733742

IUPAC1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCC2(CC)COCOC2)cc1
InChIInChI=1S/C19H26O6/c1-3-5-10-24-17(20)15-6-8-16(9-7-15)18(21)25-13-19(4-2)11-22-14-23-12-19/h6-9H,3-5,10-14H2,1-2H3
InChIKeyBJXAVFHUPQUAHS-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.20
Rot. Bonds8

About 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate

1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate (PubChem CID 91733742) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
PubChem CID91733742
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCC2(CC)COCOC2)cc1
InChIInChI=1S/C19H26O6/c1-3-5-10-24-17(20)15-6-8-16(9-7-15)18(21)25-13-19(4-2)11-22-14-23-12-19/h6-9H,3-5,10-14H2,1-2H3
InChIKeyBJXAVFHUPQUAHS-UHFFFAOYSA-N
XLogP3.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738484
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-propyl pentanedioate
CID 91708313
azane;butyl 4-aminobenzoate
CID 175088613
(111C)butyl benzoate
CID 11994383
icosyl 4-methoxybenzoate
CID 71438594

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate (CID 91733742) is 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCC2(CC)COCOC2)cc1.
What is the InChIKey of 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate?
The InChIKey is BJXAVFHUPQUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-3-5-10-24-17(20)15-6-8-16(9-7-15)18(21)25-13-19(4-2)11-22-14-23-12-19/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate?
1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 91733742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).