bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate

C20H26O6 — CID 69124445

IUPACbis(1-ethenoxybutyl) benzene-1,4-dicarboxylate
SMILESC=COC(CCC)OC(=O)c1ccc(C(=O)OC(CCC)OC=C)cc1
InChIInChI=1S/C20H26O6/c1-5-9-17(23-7-3)25-19(21)15-11-13-16(14-12-15)20(22)26-18(10-6-2)24-8-4/h7-8,11-14,17-18H,3-6,9-10H2,1-2H3
InChIKeyRUFAOJHLBINWQK-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.57
Rot. Bonds12

About bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate

bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate (PubChem CID 69124445) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethenoxybutyl) benzene-1,4-dicarboxylate
PubChem CID69124445
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namebis(1-ethenoxybutyl) benzene-1,4-dicarboxylate
SMILESC=COC(CCC)OC(=O)c1ccc(C(=O)OC(CCC)OC=C)cc1
InChIInChI=1S/C20H26O6/c1-5-9-17(23-7-3)25-19(21)15-11-13-16(14-12-15)20(22)26-18(10-6-2)24-8-4/h7-8,11-14,17-18H,3-6,9-10H2,1-2H3
InChIKeyRUFAOJHLBINWQK-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'}

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Related Compounds

bis(1-ethenoxybutyl) benzene-1,2-dicarboxylate
CID 175289007
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
pent-1-en-3-yl 4-carbamoylbenzoate
CID 86782375
propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
CID 140513479
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
CID 19742461
1-(4-acetylphenoxy)butyl prop-2-enoate
CID 59237709
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
(1-benzoyloxy-4,6-dihydroxynonyl) benzoate
CID 164884950
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056

Frequently Asked Questions

What is the IUPAC name of bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate (CID 69124445) is bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate is C=COC(CCC)OC(=O)c1ccc(C(=O)OC(CCC)OC=C)cc1.
What is the InChIKey of bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate?
The InChIKey is RUFAOJHLBINWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-9-17(23-7-3)25-19(21)15-11-13-16(14-12-15)20(22)26-18(10-6-2)24-8-4/h7-8,11-14,17-18H,3-6,9-10H2,1-2H3.
What are the key properties of bis(1-ethenoxybutyl) benzene-1,4-dicarboxylate?
bis(1-ethenoxybutyl) benzene-1,4-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-1,4-dicarboxylate is sourced from PubChem (CID 69124445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).