3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate

C48H86O14Si8 — CID 101437426

IUPAC3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate
SMILESC=CC(=O)OCCC[Si]12O[Si]3(C4CCCCC4)O[Si]4(C5CCCCC5)O[Si](C5CCCCC5)(O1)O[Si]1(C5CCCCC5)O[Si](C5CCCCC5)(O2)O[Si](C2CCCCC2)(O3)O[Si](C2CCCCC2)(O4)O1
InChIInChI=1S/C48H86O14Si8/c1-2-48(49)50-39-24-40-63-51-64(41-25-10-3-11-26-41)54-67(44-31-16-6-17-32-44)56-65(52-63,42-27-12-4-13-28-42)58-69(46-35-20-8-21-36-46)59-66(53-63,43-29-14-5-15-30-43)57-68(55-64,45-33-18-7-19-34-45)61-70(60-67,62-69)47-37-22-9-23-38-47/h2,41-47H,1,3-40H2
InChIKeyNFUVSUHCORDLIJ-UHFFFAOYSA-N
MW1111.89 g/mol
LogP13.22
Rot. Bonds12

About 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate

3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate (PubChem CID 101437426) has the molecular formula C48H86O14Si8 and a molecular weight of 1111.89 g/mol. Its IUPAC name is 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate.

Molecular Properties

Compound Name3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate
PubChem CID101437426
Molecular FormulaC48H86O14Si8
Molecular Weight1111.89 g/mol
Exact Mass1110.42
IUPAC Name3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate
SMILESC=CC(=O)OCCC[Si]12O[Si]3(C4CCCCC4)O[Si]4(C5CCCCC5)O[Si](C5CCCCC5)(O1)O[Si]1(C5CCCCC5)O[Si](C5CCCCC5)(O2)O[Si](C2CCCCC2)(O3)O[Si](C2CCCCC2)(O4)O1
InChIInChI=1S/C48H86O14Si8/c1-2-48(49)50-39-24-40-63-51-64(41-25-10-3-11-26-41)54-67(44-31-16-6-17-32-44)56-65(52-63,42-27-12-4-13-28-42)58-69(46-35-20-8-21-36-46)59-66(53-63,43-29-14-5-15-30-43)57-68(55-64,45-33-18-7-19-34-45)61-70(60-67,62-69)47-37-22-9-23-38-47/h2,41-47H,1,3-40H2
InChIKeyNFUVSUHCORDLIJ-UHFFFAOYSA-N
XLogP13.22
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.89
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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-heptacyclohexyl-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 prop-2-enoate with MolForge

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Related Compounds

methyl 3-(3,5,7,9,11,13,15-heptacyclopentyl-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)propanoate
CID 5166797
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
3-[cyclohexyl(ethyl)amino]propyl prop-2-enoate
CID 54512392
5-prop-2-enoyloxypentyl 2-cyclohexylprop-2-enoate
CID 69230771
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-(dicyclopentylamino)ethyl prop-2-enoate
CID 176910236
2-(oxan-2-yl)ethyl prop-2-enoate
CID 141407078
3-[methyl(oxan-2-yl)silyl]propyl prop-2-enoate
CID 123433393
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925
6-(5-cyclohexylpentylamino)hexyl prop-2-enoate
CID 70560531

Frequently Asked Questions

What is the IUPAC name of 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate?
The IUPAC name of 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate (CID 101437426) is 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate.
What is the SMILES notation for 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate?
The canonical SMILES for 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate is C=CC(=O)OCCC[Si]12O[Si]3(C4CCCCC4)O[Si]4(C5CCCCC5)O[Si](C5CCCCC5)(O1)O[Si]1(C5CCCCC5)O[Si](C5CCCCC5)(O2)O[Si](C2CCCCC2)(O3)O[Si](C2CCCCC2)(O4)O1.
What is the InChIKey of 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate?
The InChIKey is NFUVSUHCORDLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O14Si8/c1-2-48(49)50-39-24-40-63-51-64(41-25-10-3-11-26-41)54-67(44-31-16-6-17-32-44)56-65(52-63,42-27-12-4-13-28-42)58-69(46-35-20-8-21-36-46)59-66(53-63,43-29-14-5-15-30-43)57-68(55-64,45-33-18-7-19-34-45)61-70(60-67,62-69)47-37-22-9-23-38-47/h2,41-47H,1,3-40H2.
What are the key properties of 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate?
3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate has a molecular weight of 1111.89 g/mol, XLogP of 13.22, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,7,9,11,13,15-heptacyclohexyl-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 prop-2-enoate is sourced from PubChem (CID 101437426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).