tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate

C64H84O15 — CID 156545149

IUPACtert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate
SMILESC/C=C(OCC(=O)OC(C)(C)C)\C(=C/C(C)c1ccc(OCC(=O)OC(C)(C)C)cc1)C(c1cc(-c2ccc(OCC(=O)OC(C)(C)C)cc2)ccc1OCC(=O)OC(C)(C)C)c1cc(C)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C64H84O15/c1-20-51(72-37-55(67)77-62(11,12)13)48(33-41(3)43-21-26-46(27-22-43)70-35-53(65)75-60(5,6)7)58(50-32-40(2)31-42(4)59(50)74-39-57(69)79-64(17,18)19)49-34-45(25-30-52(49)73-38-56(68)78-63(14,15)16)44-23-28-47(29-24-44)71-36-54(66)76-61(8,9)10/h20-34,41,58H,35-39H2,1-19H3/b48-33+,51-20+
InChIKeyUBLPVLHKVRHBOE-XQVZQXQDSA-N
MW1093.36 g/mol
LogP12.98
Rot. Bonds22

About tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate

tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate (PubChem CID 156545149) has the molecular formula C64H84O15 and a molecular weight of 1093.36 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate
PubChem CID156545149
Molecular FormulaC64H84O15
Molecular Weight1093.36 g/mol
Exact Mass1092.58
IUPAC Nametert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate
SMILESC/C=C(OCC(=O)OC(C)(C)C)\C(=C/C(C)c1ccc(OCC(=O)OC(C)(C)C)cc1)C(c1cc(-c2ccc(OCC(=O)OC(C)(C)C)cc2)ccc1OCC(=O)OC(C)(C)C)c1cc(C)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C64H84O15/c1-20-51(72-37-55(67)77-62(11,12)13)48(33-41(3)43-21-26-46(27-22-43)70-35-53(65)75-60(5,6)7)58(50-32-40(2)31-42(4)59(50)74-39-57(69)79-64(17,18)19)49-34-45(25-30-52(49)73-38-56(68)78-63(14,15)16)44-23-28-47(29-24-44)71-36-54(66)76-61(8,9)10/h20-34,41,58H,35-39H2,1-19H3/b48-33+,51-20+
InChIKeyUBLPVLHKVRHBOE-XQVZQXQDSA-N
XLogP12.98
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.36
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate (CID 156545149) is tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate is C/C=C(OCC(=O)OC(C)(C)C)\C(=C/C(C)c1ccc(OCC(=O)OC(C)(C)C)cc1)C(c1cc(-c2ccc(OCC(=O)OC(C)(C)C)cc2)ccc1OCC(=O)OC(C)(C)C)c1cc(C)cc(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate?
The InChIKey is UBLPVLHKVRHBOE-XQVZQXQDSA-N. The full InChI is InChI=1S/C64H84O15/c1-20-51(72-37-55(67)77-62(11,12)13)48(33-41(3)43-21-26-46(27-22-43)70-35-53(65)75-60(5,6)7)58(50-32-40(2)31-42(4)59(50)74-39-57(69)79-64(17,18)19)49-34-45(25-30-52(49)73-38-56(68)78-63(14,15)16)44-23-28-47(29-24-44)71-36-54(66)76-61(8,9)10/h20-34,41,58H,35-39H2,1-19H3/b48-33+,51-20+.
What are the key properties of tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate?
tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate has a molecular weight of 1093.36 g/mol, XLogP of 12.98, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[(Z)-1-[3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-[(E)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]prop-1-enyl]pent-2-enyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]phenoxy]acetate is sourced from PubChem (CID 156545149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).