[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate

C57H85NO11 — CID 164591339

IUPAC[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate
SMILESCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCCC#CCCCC)OCCC#CCCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCCC#CCCCC
InChIInChI=1S/C57H85NO11/c1-6-11-15-19-23-27-38-63-55(62-37-26-22-18-14-9-4)34-32-53(59)66-46-50-41-51(43-52(42-50)48-69-57(61)68-45-49-31-30-36-58(10-5)44-49)47-67-54(60)33-35-56(64-39-28-24-20-16-12-7-2)65-40-29-25-21-17-13-8-3/h41-43,49,55-56H,6-17,26-40,44-48H2,1-5H3
InChIKeyKETHCYZDYMYGQE-UHFFFAOYSA-N
MW960.30 g/mol
LogP11.38
Rot. Bonds34

About [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate

[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate (PubChem CID 164591339) has the molecular formula C57H85NO11 and a molecular weight of 960.30 g/mol. Its IUPAC name is [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate.

Molecular Properties

Compound Name[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate
PubChem CID164591339
Molecular FormulaC57H85NO11
Molecular Weight960.30 g/mol
Exact Mass959.61
IUPAC Name[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate
SMILESCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCCC#CCCCC)OCCC#CCCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCCC#CCCCC
InChIInChI=1S/C57H85NO11/c1-6-11-15-19-23-27-38-63-55(62-37-26-22-18-14-9-4)34-32-53(59)66-46-50-41-51(43-52(42-50)48-69-57(61)68-45-49-31-30-36-58(10-5)44-49)47-67-54(60)33-35-56(64-39-28-24-20-16-12-7-2)65-40-29-25-21-17-13-8-3/h41-43,49,55-56H,6-17,26-40,44-48H2,1-5H3
InChIKeyKETHCYZDYMYGQE-UHFFFAOYSA-N
XLogP11.38
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.30
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[4,4-bis[(Z)-oct-3-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-[(Z)-hept-3-enoxy]-4-[(Z)-oct-3-enoxy]butanoate
CID 164591364
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591334
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 164591220
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate
CID 164591367
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate
CID 164591236
[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyldecoxy)acetate
CID 174145850
[3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-5-methylphenyl]methyl 2-(2-hexyloctoxy)acetate
CID 174145860
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 167666938
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate
CID 164591251
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 164591268
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate
CID 164591170
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate
CID 167540655

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate?
The IUPAC name of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate (CID 164591339) is [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate.
What is the SMILES notation for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate?
The canonical SMILES for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate is CCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCCC#CCCCC)OCCC#CCCCC)cc(COC(=O)OCC2CCCN(CC)C2)c1)OCCC#CCCCC.
What is the InChIKey of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate?
The InChIKey is KETHCYZDYMYGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H85NO11/c1-6-11-15-19-23-27-38-63-55(62-37-26-22-18-14-9-4)34-32-53(59)66-46-50-41-51(43-52(42-50)48-69-57(61)68-45-49-31-30-36-58(10-5)44-49)47-67-54(60)33-35-56(64-39-28-24-20-16-12-7-2)65-40-29-25-21-17-13-8-3/h41-43,49,55-56H,6-17,26-40,44-48H2,1-5H3.
What are the key properties of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate?
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate has a molecular weight of 960.30 g/mol, XLogP of 11.38, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl 4-hept-3-ynoxy-4-oct-3-ynoxybutanoate is sourced from PubChem (CID 164591339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).