3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate

C56H90O28Si8 — CID 168849718

IUPAC3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCC[Si]12O[Si]3(CCCOC(=O)C(=C)C)O[Si]4(CCCOC(=O)C(=C)C)O[Si](CCCOC(=O)C(=C)C)(O1)O[Si]1(CCCOC(=O)C(=C)C)O[Si](CCCOC(=O)C(=C)C)(O2)O[Si](CCCOC(=O)C(=C)C)(O3)O[Si](CCCOC(=O)C(C)C)(O4)O1
InChIInChI=1S/C56H90O28Si8/c1-41(2)49(57)65-25-17-33-85-73-86(34-18-26-66-50(58)42(3)4)76-89(37-21-29-69-53(61)45(9)10)78-87(74-85,35-19-27-67-51(59)43(5)6)80-91(39-23-31-71-55(63)47(13)14)81-88(75-85,36-20-28-68-52(60)44(7)8)79-90(77-86,38-22-30-70-54(62)46(11)12)83-92(82-89,84-91)40-24-32-72-56(64)48(15)16/h48H,1,3,5,7,9,11,13,17-40H2,2,4,6,8,10,12,14-16H3
InChIKeyLYNHIHREQHKSLW-UHFFFAOYSA-N
MW1436.00 g/mol
LogP7.92
Rot. Bonds40

About 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate

3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate (PubChem CID 168849718) has the molecular formula C56H90O28Si8 and a molecular weight of 1436.00 g/mol. Its IUPAC name is 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate
PubChem CID168849718
Molecular FormulaC56H90O28Si8
Molecular Weight1436.00 g/mol
Exact Mass1434.38
IUPAC Name3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCC[Si]12O[Si]3(CCCOC(=O)C(=C)C)O[Si]4(CCCOC(=O)C(=C)C)O[Si](CCCOC(=O)C(=C)C)(O1)O[Si]1(CCCOC(=O)C(=C)C)O[Si](CCCOC(=O)C(=C)C)(O2)O[Si](CCCOC(=O)C(=C)C)(O3)O[Si](CCCOC(=O)C(C)C)(O4)O1
InChIInChI=1S/C56H90O28Si8/c1-41(2)49(57)65-25-17-33-85-73-86(34-18-26-66-50(58)42(3)4)76-89(37-21-29-69-53(61)45(9)10)78-87(74-85,35-19-27-67-51(59)43(5)6)80-91(39-23-31-71-55(63)47(13)14)81-88(75-85,36-20-28-68-52(60)44(7)8)79-90(77-86,38-22-30-70-54(62)46(11)12)83-92(82-89,84-91)40-24-32-72-56(64)48(15)16/h48H,1,3,5,7,9,11,13,17-40H2,2,4,6,8,10,12,14-16H3
InChIKeyLYNHIHREQHKSLW-UHFFFAOYSA-N
XLogP7.92
TPSA321.16 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.00
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate with MolForge

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Related Compounds

3-[3,7,10-trihydroxy-1,5,7,10-tetrakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,9,11-hexaoxa-1,3,5,7,10-pentasilabicyclo[3.3.3]undecan-3-yl]propyl 2-methylprop-2-enoate
CID 101340901
3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(2-methylprop-2-enoyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 2-methylprop-2-enoate
CID 22590275
3-[2,4,6,8,10-pentamethyl-4,6,8,10-tetrakis[3-(2-methylprop-2-enoyloxy)propyl]-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propyl 2-methylprop-2-enoate
CID 20588104
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
8-[(2R)-2-chloropropanoyl]oxyoctyl 2-methylprop-2-enoate
CID 102275209
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121
[1-[6-(2-methylprop-2-enoyloxy)hexoxy]-1-oxopropan-2-yl]phosphonic acid
CID 176795551
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
4-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)butyl 2-methylprop-2-enoate
CID 151722672
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
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CID 88656789

Frequently Asked Questions

What is the IUPAC name of 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate?
The IUPAC name of 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate (CID 168849718) is 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate.
What is the SMILES notation for 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate?
The canonical SMILES for 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate is C=C(C)C(=O)OCCC[Si]12O[Si]3(CCCOC(=O)C(=C)C)O[Si]4(CCCOC(=O)C(=C)C)O[Si](CCCOC(=O)C(=C)C)(O1)O[Si]1(CCCOC(=O)C(=C)C)O[Si](CCCOC(=O)C(=C)C)(O2)O[Si](CCCOC(=O)C(=C)C)(O3)O[Si](CCCOC(=O)C(C)C)(O4)O1.
What is the InChIKey of 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate?
The InChIKey is LYNHIHREQHKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90O28Si8/c1-41(2)49(57)65-25-17-33-85-73-86(34-18-26-66-50(58)42(3)4)76-89(37-21-29-69-53(61)45(9)10)78-87(74-85,35-19-27-67-51(59)43(5)6)80-91(39-23-31-71-55(63)47(13)14)81-88(75-85,36-20-28-68-52(60)44(7)8)79-90(77-86,38-22-30-70-54(62)46(11)12)83-92(82-89,84-91)40-24-32-72-56(64)48(15)16/h48H,1,3,5,7,9,11,13,17-40H2,2,4,6,8,10,12,14-16H3.
What are the key properties of 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate?
3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate has a molecular weight of 1436.00 g/mol, XLogP of 7.92, 40 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5,7,9,11,13,15-heptakis[3-(2-methylprop-2-enoyloxy)propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl 2-methylpropanoate is sourced from PubChem (CID 168849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).