ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate

C46H68O12 — CID 157379794

IUPACethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
SMILESC#CCCCCCc1cccc(OCCCC(=O)OC)c1CCC(=O)OC.CCOC(=O)CCCOc1cccc(CCCCCC=O)c1CCC(=O)OCC.CO
InChIInChI=1S/C23H34O6.C22H30O5.CH4O/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;1-4-5-6-7-8-11-18-12-9-13-20(19(18)15-16-22(24)26-3)27-17-10-14-21(23)25-2;1-2/h9,12-13,17H,3-8,10-11,14-16,18H2,1-2H3;1,9,12-13H,5-8,10-11,14-17H2,2-3H3;2H,1H3
InChIKeyBKSYZADDIMBNSC-UHFFFAOYSA-N
MW813.04 g/mol
LogP7.68
Rot. Bonds29

About ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate

ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 157379794) has the molecular formula C46H68O12 and a molecular weight of 813.04 g/mol. Its IUPAC name is ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
PubChem CID157379794
Molecular FormulaC46H68O12
Molecular Weight813.04 g/mol
Exact Mass812.47
IUPAC Nameethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
SMILESC#CCCCCCc1cccc(OCCCC(=O)OC)c1CCC(=O)OC.CCOC(=O)CCCOc1cccc(CCCCCC=O)c1CCC(=O)OCC.CO
InChIInChI=1S/C23H34O6.C22H30O5.CH4O/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;1-4-5-6-7-8-11-18-12-9-13-20(19(18)15-16-22(24)26-3)27-17-10-14-21(23)25-2;1-2/h9,12-13,17H,3-8,10-11,14-16,18H2,1-2H3;1,9,12-13H,5-8,10-11,14-17H2,2-3H3;2H,1H3
InChIKeyBKSYZADDIMBNSC-UHFFFAOYSA-N
XLogP7.68
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate with MolForge

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Related Compounds

ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate
CID 143766066
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 59496813
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
CID 54122061
methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 54160555
ethyl 20-oxoicosanoate;methanol
CID 177225570
tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate
CID 67338934
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 59496805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate (CID 157379794) is ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate is C#CCCCCCc1cccc(OCCCC(=O)OC)c1CCC(=O)OC.CCOC(=O)CCCOc1cccc(CCCCCC=O)c1CCC(=O)OCC.CO.
What is the InChIKey of ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
The InChIKey is BKSYZADDIMBNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6.C22H30O5.CH4O/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;1-4-5-6-7-8-11-18-12-9-13-20(19(18)15-16-22(24)26-3)27-17-10-14-21(23)25-2;1-2/h9,12-13,17H,3-8,10-11,14-16,18H2,1-2H3;1,9,12-13H,5-8,10-11,14-17H2,2-3H3;2H,1H3.
What are the key properties of ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?
ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 813.04 g/mol, XLogP of 7.68, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 157379794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).