ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol

C90H133BrO10 — CID 162210371

IUPACethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCC(=O)OCC.CCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)CCCCBr
InChIInChI=1S/C45H66O5.C38H54O3.C7H13BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-27-36-47-38-43(49-37-28-26-35-44(46)48-4-2)39-50-45(40-29-20-17-21-30-40,41-31-22-18-23-32-41)42-33-24-19-25-34-42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-32-37(39)33-41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36;1-2-10-7(9)5-3-4-6-8/h17-25,29-34,43H,3-16,26-28,35-39H2,1-2H3;15-23,25-30,37,39H,2-14,24,31-33H2,1H3;2-6H2,1H3
InChIKeyZSTNWGIVHAQHLE-UHFFFAOYSA-N
MW1454.95 g/mol
LogP23.58
Rot. Bonds58

About ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol

ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol (PubChem CID 162210371) has the molecular formula C90H133BrO10 and a molecular weight of 1454.95 g/mol. Its IUPAC name is ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol.

Molecular Properties

Compound Nameethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
PubChem CID162210371
Molecular FormulaC90H133BrO10
Molecular Weight1454.95 g/mol
Exact Mass1452.91
IUPAC Nameethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCC(=O)OCC.CCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)CCCCBr
InChIInChI=1S/C45H66O5.C38H54O3.C7H13BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-27-36-47-38-43(49-37-28-26-35-44(46)48-4-2)39-50-45(40-29-20-17-21-30-40,41-31-22-18-23-32-41)42-33-24-19-25-34-42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-32-37(39)33-41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36;1-2-10-7(9)5-3-4-6-8/h17-25,29-34,43H,3-16,26-28,35-39H2,1-2H3;15-23,25-30,37,39H,2-14,24,31-33H2,1H3;2-6H2,1H3
InChIKeyZSTNWGIVHAQHLE-UHFFFAOYSA-N
XLogP23.58
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001454.95
LogP ≤ 523.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen
CID 161283195
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol?
The IUPAC name of ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol (CID 162210371) is ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol.
What is the SMILES notation for ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol?
The canonical SMILES for ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol is CCCCCCCCCCCCCCCCOCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCC(=O)OCC.CCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)CCCCBr.
What is the InChIKey of ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol?
The InChIKey is ZSTNWGIVHAQHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O5.C38H54O3.C7H13BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-27-36-47-38-43(49-37-28-26-35-44(46)48-4-2)39-50-45(40-29-20-17-21-30-40,41-31-22-18-23-32-41)42-33-24-19-25-34-42;1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-32-37(39)33-41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36;1-2-10-7(9)5-3-4-6-8/h17-25,29-34,43H,3-16,26-28,35-39H2,1-2H3;15-23,25-30,37,39H,2-14,24,31-33H2,1H3;2-6H2,1H3.
What are the key properties of ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol?
ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol has a molecular weight of 1454.95 g/mol, XLogP of 23.58, 58 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol is sourced from PubChem (CID 162210371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).