ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate

C23H37BrO5 — CID 89175631

IUPACethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
SMILESCCOC(=O)CCCOC1=CCCC(CCCCCCBr)=C1CCC(=O)OCC
InChIInChI=1S/C23H37BrO5/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13H,3-12,14-18H2,1-2H3
InChIKeyHHIOVYGPJPXWGY-UHFFFAOYSA-N
MW473.45 g/mol
LogP6.01
Rot. Bonds16

About ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate

ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate (PubChem CID 89175631) has the molecular formula C23H37BrO5 and a molecular weight of 473.45 g/mol. Its IUPAC name is ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
PubChem CID89175631
Molecular FormulaC23H37BrO5
Molecular Weight473.45 g/mol
Exact Mass472.18
IUPAC Nameethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
SMILESCCOC(=O)CCCOC1=CCCC(CCCCCCBr)=C1CCC(=O)OCC
InChIInChI=1S/C23H37BrO5/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13H,3-12,14-18H2,1-2H3
InChIKeyHHIOVYGPJPXWGY-UHFFFAOYSA-N
XLogP6.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
The IUPAC name of ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate (CID 89175631) is ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate is CCOC(=O)CCCOC1=CCCC(CCCCCCBr)=C1CCC(=O)OCC.
What is the InChIKey of ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
The InChIKey is HHIOVYGPJPXWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrO5/c1-3-27-22(25)14-10-18-29-21-13-9-12-19(11-7-5-6-8-17-24)20(21)15-16-23(26)28-4-2/h13H,3-12,14-18H2,1-2H3.
What are the key properties of ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate has a molecular weight of 473.45 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate is sourced from PubChem (CID 89175631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).