[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate

C61H48O8 — CID 158864299

IUPAC[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate
SMILESC=CC(=C)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)Cc1ccc(Cc2ccc(CC(=O)OC(COC(=C)C=C)COc3ccc(C#CC#CC#CC#CC)cc3)cc2)cc1
InChIInChI=1S/C61H48O8/c1-7-11-13-15-17-19-21-23-50-33-37-56(38-34-50)66-46-58(44-64-48(5)9-3)68-60(62)42-54-29-25-52(26-30-54)41-53-27-31-55(32-28-53)43-61(63)69-59(45-65-49(6)10-4)47-67-57-39-35-51(36-40-57)24-22-20-18-16-14-12-8-2/h9-10,25-40,58-59H,3-6,41-47H2,1-2H3
InChIKeyJBAPGQLAIFWIJE-UHFFFAOYSA-N
MW909.05 g/mol
LogP8.54
Rot. Bonds22

About [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate

[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate (PubChem CID 158864299) has the molecular formula C61H48O8 and a molecular weight of 909.05 g/mol. Its IUPAC name is [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Name[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate
PubChem CID158864299
Molecular FormulaC61H48O8
Molecular Weight909.05 g/mol
Exact Mass908.33
IUPAC Name[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate
SMILESC=CC(=C)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)Cc1ccc(Cc2ccc(CC(=O)OC(COC(=C)C=C)COc3ccc(C#CC#CC#CC#CC)cc3)cc2)cc1
InChIInChI=1S/C61H48O8/c1-7-11-13-15-17-19-21-23-50-33-37-56(38-34-50)66-46-58(44-64-48(5)9-3)68-60(62)42-54-29-25-52(26-30-54)41-53-27-31-55(32-28-53)43-61(63)69-59(45-65-49(6)10-4)47-67-57-39-35-51(36-40-57)24-22-20-18-16-14-12-8-2/h9-10,25-40,58-59H,3-6,41-47H2,1-2H3
InChIKeyJBAPGQLAIFWIJE-UHFFFAOYSA-N
XLogP8.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.05
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate with MolForge

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Related Compounds

[2-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate
CID 158178868
bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)
CID 159246962
[2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
CID 89212498
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
bicyclo[2.2.1]heptane;[2-(ethylcarbamoyloxy)-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate;[2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
CID 160609699
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 89212193
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
CID 157402057
1,3-dihydroxypropan-2-yl 2-(4-benzylphenyl)acetate
CID 56950597
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
CID 126666525

Frequently Asked Questions

What is the IUPAC name of [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate?
The IUPAC name of [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate (CID 158864299) is [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate.
What is the SMILES notation for [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate?
The canonical SMILES for [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate is C=CC(=C)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)Cc1ccc(Cc2ccc(CC(=O)OC(COC(=C)C=C)COc3ccc(C#CC#CC#CC#CC)cc3)cc2)cc1.
What is the InChIKey of [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate?
The InChIKey is JBAPGQLAIFWIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48O8/c1-7-11-13-15-17-19-21-23-50-33-37-56(38-34-50)66-46-58(44-64-48(5)9-3)68-60(62)42-54-29-25-52(26-30-54)41-53-27-31-55(32-28-53)43-61(63)69-59(45-65-49(6)10-4)47-67-57-39-35-51(36-40-57)24-22-20-18-16-14-12-8-2/h9-10,25-40,58-59H,3-6,41-47H2,1-2H3.
What are the key properties of [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate?
[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate has a molecular weight of 909.05 g/mol, XLogP of 8.54, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 158864299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).