3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate

C22H52O14Si8 — CID 123213428

IUPAC3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC[Si]12O[Si](O)(CC)O[Si]3(CC)O[Si]4(CC)O[SiH](CC)O[Si](CC)(O1)O[Si](CC)(O4)O[Si](CC)(O3)O2
InChIInChI=1S/C22H52O14Si8/c1-10-21(9)22(23)25-19-18-20-44-29-38(24,12-3)28-41(15-6)30-39(13-4)26-37(11-2)27-40(14-5,33-44)32-42(16-7,31-39)35-43(17-8,34-41)36-44/h21,24,37H,10-20H2,1-9H3
InChIKeyACYVYYHJKJUOHC-UHFFFAOYSA-N
MW765.33 g/mol
LogP4.13
Rot. Bonds13

About 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate

3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate (PubChem CID 123213428) has the molecular formula C22H52O14Si8 and a molecular weight of 765.33 g/mol. Its IUPAC name is 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate
PubChem CID123213428
Molecular FormulaC22H52O14Si8
Molecular Weight765.33 g/mol
Exact Mass764.15
IUPAC Name3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC[Si]12O[Si](O)(CC)O[Si]3(CC)O[Si]4(CC)O[SiH](CC)O[Si](CC)(O1)O[Si](CC)(O4)O[Si](CC)(O3)O2
InChIInChI=1S/C22H52O14Si8/c1-10-21(9)22(23)25-19-18-20-44-29-38(24,12-3)28-41(15-6)30-39(13-4)26-37(11-2)27-40(14-5,33-44)32-42(16-7,31-39)35-43(17-8,34-41)36-44/h21,24,37H,10-20H2,1-9H3
InChIKeyACYVYYHJKJUOHC-UHFFFAOYSA-N
XLogP4.13
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate?
The IUPAC name of 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate (CID 123213428) is 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate.
What is the SMILES notation for 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate?
The canonical SMILES for 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate is CCC(C)C(=O)OCCC[Si]12O[Si](O)(CC)O[Si]3(CC)O[Si]4(CC)O[SiH](CC)O[Si](CC)(O1)O[Si](CC)(O4)O[Si](CC)(O3)O2.
What is the InChIKey of 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate?
The InChIKey is ACYVYYHJKJUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H52O14Si8/c1-10-21(9)22(23)25-19-18-20-44-29-38(24,12-3)28-41(15-6)30-39(13-4)26-37(11-2)27-40(14-5,33-44)32-42(16-7,31-39)35-43(17-8,34-41)36-44/h21,24,37H,10-20H2,1-9H3.
What are the key properties of 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate?
3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate has a molecular weight of 765.33 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,7,9,11,13,15-heptaethyl-7-hydroxy-2,4,6,8,10,12,14,16,17,18,19-undecaoxa-1,3,5,7,9,11,13,15-octasilatetracyclo[9.5.1.13,9.15,15]nonadecan-5-yl)propyl 2-methylbutanoate is sourced from PubChem (CID 123213428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).