bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate

C20H26O6 — CID 175289007

IUPACbis(1-ethenoxybutyl) benzene-1,2-dicarboxylate
SMILESC=COC(CCC)OC(=O)c1ccccc1C(=O)OC(CCC)OC=C
InChIInChI=1S/C20H26O6/c1-5-11-17(23-7-3)25-19(21)15-13-9-10-14-16(15)20(22)26-18(12-6-2)24-8-4/h7-10,13-14,17-18H,3-6,11-12H2,1-2H3
InChIKeyLWUMNHLDDXZFIJ-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.57
Rot. Bonds12

About bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate

bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate (PubChem CID 175289007) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethenoxybutyl) benzene-1,2-dicarboxylate
PubChem CID175289007
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namebis(1-ethenoxybutyl) benzene-1,2-dicarboxylate
SMILESC=COC(CCC)OC(=O)c1ccccc1C(=O)OC(CCC)OC=C
InChIInChI=1S/C20H26O6/c1-5-11-17(23-7-3)25-19(21)15-13-9-10-14-16(15)20(22)26-18(12-6-2)24-8-4/h7-10,13-14,17-18H,3-6,11-12H2,1-2H3
InChIKeyLWUMNHLDDXZFIJ-UHFFFAOYSA-N
XLogP4.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate
CID 69124445
bis(1-ethenoxypropan-2-yl) benzene-1,2-dicarboxylate
CID 69119506
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
pent-1-en-3-yl 2-hydroxybenzoate
CID 11701252
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024

Frequently Asked Questions

What is the IUPAC name of bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate (CID 175289007) is bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate is C=COC(CCC)OC(=O)c1ccccc1C(=O)OC(CCC)OC=C.
What is the InChIKey of bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate?
The InChIKey is LWUMNHLDDXZFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-11-17(23-7-3)25-19(21)15-13-9-10-14-16(15)20(22)26-18(12-6-2)24-8-4/h7-10,13-14,17-18H,3-6,11-12H2,1-2H3.
What are the key properties of bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate?
bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 175289007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).