5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid

C54H102O12Si4 — CID 21185318

IUPAC5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid
SMILESCC(C)=CCCC(C)CCOC(=O)CCCC[Si]1(C)O[Si](C)(CCCCC(=O)O)O[Si](C)(CCCCC(=O)OCCC(C)CCC=C(C)C)O[Si](C)(CCCCC(=O)OCCC(C)CCC=C(C)C)O1
InChIInChI=1S/C54H102O12Si4/c1-45(2)25-22-28-48(7)35-38-60-52(57)32-15-19-42-68(11)63-67(10,41-18-14-31-51(55)56)64-69(12,43-20-16-33-53(58)61-39-36-49(8)29-23-26-46(3)4)66-70(13,65-68)44-21-17-34-54(59)62-40-37-50(9)30-24-27-47(5)6/h25-27,48-50H,14-24,28-44H2,1-13H3,(H,55,56)
InChIKeyANBQFECCSQIMTC-UHFFFAOYSA-N
MW1055.74 g/mol
LogP15.07
Rot. Bonds38

About 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid

5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid (PubChem CID 21185318) has the molecular formula C54H102O12Si4 and a molecular weight of 1055.74 g/mol. Its IUPAC name is 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid
PubChem CID21185318
Molecular FormulaC54H102O12Si4
Molecular Weight1055.74 g/mol
Exact Mass1054.64
IUPAC Name5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid
SMILESCC(C)=CCCC(C)CCOC(=O)CCCC[Si]1(C)O[Si](C)(CCCCC(=O)O)O[Si](C)(CCCCC(=O)OCCC(C)CCC=C(C)C)O[Si](C)(CCCCC(=O)OCCC(C)CCC=C(C)C)O1
InChIInChI=1S/C54H102O12Si4/c1-45(2)25-22-28-48(7)35-38-60-52(57)32-15-19-42-68(11)63-67(10,41-18-14-31-51(55)56)64-69(12,43-20-16-33-53(58)61-39-36-49(8)29-23-26-46(3)4)66-70(13,65-68)44-21-17-34-54(59)62-40-37-50(9)30-24-27-47(5)6/h25-27,48-50H,14-24,28-44H2,1-13H3,(H,55,56)
InChIKeyANBQFECCSQIMTC-UHFFFAOYSA-N
XLogP15.07
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.74
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid with MolForge

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Related Compounds

Ethyl 3-methyl-8-trimethylsilyl-7-(trimethylsilylmethyl)oct-6-enoate
CID 164665760
3,7-Dimethyloct-6-enyl 5-[[[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-dimethylsilyl]oxy-dimethylsilyl]pentanoate
CID 15847289
5-[[[5-(3,7-Dimethyloct-6-enoxy)-5-oxopentyl]-dimethylsilyl]oxy-dimethylsilyl]pentanoic acid
CID 21185316
5-(1,1,3,3,3-Pentamethyl-disiloxanyl)-pentanoic Acid 3,7-dimethyl-oct-6-enyl Ester
CID 54447955
3,7-Dimethyloct-6-enyl 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoate
CID 88228474
tetrakis(carbon dioxide);5-[[5-carboxypentyl-[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-dimethylsilyl]-2-methylpentanoic acid;(Z)-hex-2-ene;methane
CID 160812661
7-[Tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methylhept-4-enoic acid
CID 173603629

Frequently Asked Questions

What is the IUPAC name of 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid?
The IUPAC name of 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid (CID 21185318) is 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid?
The canonical SMILES for 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid is CC(C)=CCCC(C)CCOC(=O)CCCC[Si]1(C)O[Si](C)(CCCCC(=O)O)O[Si](C)(CCCCC(=O)OCCC(C)CCC=C(C)C)O[Si](C)(CCCCC(=O)OCCC(C)CCC=C(C)C)O1.
What is the InChIKey of 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid?
The InChIKey is ANBQFECCSQIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102O12Si4/c1-45(2)25-22-28-48(7)35-38-60-52(57)32-15-19-42-68(11)63-67(10,41-18-14-31-51(55)56)64-69(12,43-20-16-33-53(58)61-39-36-49(8)29-23-26-46(3)4)66-70(13,65-68)44-21-17-34-54(59)62-40-37-50(9)30-24-27-47(5)6/h25-27,48-50H,14-24,28-44H2,1-13H3,(H,55,56).
What are the key properties of 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid?
5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid has a molecular weight of 1055.74 g/mol, XLogP of 15.07, 38 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6,8-tris[5-(3,7-dimethyloct-6-enoxy)-5-oxopentyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]pentanoic acid is sourced from PubChem (CID 21185318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).