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

C23H38O6 — CID 70998677

IUPACethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
SMILESCCOC(=O)CCCOC1=CCCC(CCCCCCO)=C1CCC(=O)OCC
InChIInChI=1S/C23H38O6/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/h13,24H,3-12,14-18H2,1-2H3
InChIKeyWHRIURHQMCLRHI-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.61
Rot. Bonds16

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

ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate (PubChem CID 70998677) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
PubChem CID70998677
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Nameethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
SMILESCCOC(=O)CCCOC1=CCCC(CCCCCCO)=C1CCC(=O)OCC
InChIInChI=1S/C23H38O6/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/h13,24H,3-12,14-18H2,1-2H3
InChIKeyWHRIURHQMCLRHI-UHFFFAOYSA-N
XLogP4.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[5-(6-bromohexyl)-6-(3-ethoxy-3-oxopropyl)cyclohexa-1,5-dien-1-yl]oxybutanoate
CID 89175631
4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;octadecyl 3,4-dihydro-2H-pyran-5-carboxylate
CID 121398067
Ethyl 3-[6-(4-ethoxy-4-hydroxybutoxy)-2-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]propanoate
CID 143820185
Heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate
CID 166142906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
The IUPAC name of ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate (CID 70998677) is ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate is CCOC(=O)CCCOC1=CCCC(CCCCCCO)=C1CCC(=O)OCC.
What is the InChIKey of ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
The InChIKey is WHRIURHQMCLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/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/h13,24H,3-12,14-18H2,1-2H3.
What are the key properties of ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate?
ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate has a molecular weight of 410.55 g/mol, XLogP of 4.61, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3-ethoxy-3-oxopropyl)-5-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]oxybutanoate is sourced from PubChem (CID 70998677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).