4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid

C32H56O28Si8 — CID 121235688

IUPAC4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid
SMILESO=C(O)CCC[Si]12O[Si]3(CCCC(=O)O)O[Si]4(CCCC(=O)O)O[Si](CCCC(=O)O)(O1)O[Si]1(CCCC(=O)O)O[Si](CCCC(=O)O)(O2)O[Si](CCCC(=O)O)(O3)O[Si](CCCC(=O)O)(O4)O1
InChIInChI=1S/C32H56O28Si8/c33-25(34)9-1-17-61-49-62(18-2-10-26(35)36)52-65(21-5-13-29(41)42)54-63(50-61,19-3-11-27(37)38)56-67(23-7-15-31(45)46)57-64(51-61,20-4-12-28(39)40)55-66(53-62,22-6-14-30(43)44)59-68(58-65,60-67)24-8-16-32(47)48/h1-24H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyQGZGUJFWUDAPQP-UHFFFAOYSA-N
MW1113.46 g/mol
LogP2.68
Rot. Bonds32

About 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid

4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid (PubChem CID 121235688) has the molecular formula C32H56O28Si8 and a molecular weight of 1113.46 g/mol. Its IUPAC name is 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid.

Molecular Properties

Compound Name4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid
PubChem CID121235688
Molecular FormulaC32H56O28Si8
Molecular Weight1113.46 g/mol
Exact Mass1112.11
IUPAC Name4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid
SMILESO=C(O)CCC[Si]12O[Si]3(CCCC(=O)O)O[Si]4(CCCC(=O)O)O[Si](CCCC(=O)O)(O1)O[Si]1(CCCC(=O)O)O[Si](CCCC(=O)O)(O2)O[Si](CCCC(=O)O)(O3)O[Si](CCCC(=O)O)(O4)O1
InChIInChI=1S/C32H56O28Si8/c33-25(34)9-1-17-61-49-62(18-2-10-26(35)36)52-65(21-5-13-29(41)42)54-63(50-61,19-3-11-27(37)38)56-67(23-7-15-31(45)46)57-64(51-61,20-4-12-28(39)40)55-66(53-62,22-6-14-30(43)44)59-68(58-65,60-67)24-8-16-32(47)48/h1-24H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyQGZGUJFWUDAPQP-UHFFFAOYSA-N
XLogP2.68
TPSA409.16 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.46
LogP ≤ 52.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid with MolForge

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Related Compounds

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CID 159592525
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decanedioic acid;hexanedioic acid;octanedioic acid
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heptadecanedioic acid
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azane;bis(pentanedioic acid)
CID 138524332
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
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tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
pentanedioic acid;stibane
CID 173344083
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid?
The IUPAC name of 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid (CID 121235688) is 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid.
What is the SMILES notation for 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid?
The canonical SMILES for 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid is O=C(O)CCC[Si]12O[Si]3(CCCC(=O)O)O[Si]4(CCCC(=O)O)O[Si](CCCC(=O)O)(O1)O[Si]1(CCCC(=O)O)O[Si](CCCC(=O)O)(O2)O[Si](CCCC(=O)O)(O3)O[Si](CCCC(=O)O)(O4)O1.
What is the InChIKey of 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid?
The InChIKey is QGZGUJFWUDAPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O28Si8/c33-25(34)9-1-17-61-49-62(18-2-10-26(35)36)52-65(21-5-13-29(41)42)54-63(50-61,19-3-11-27(37)38)56-67(23-7-15-31(45)46)57-64(51-61,20-4-12-28(39)40)55-66(53-62,22-6-14-30(43)44)59-68(58-65,60-67)24-8-16-32(47)48/h1-24H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid?
4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid has a molecular weight of 1113.46 g/mol, XLogP of 2.68, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5,7,9,11,13,15-heptakis(3-carboxypropyl)-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]butanoic acid is sourced from PubChem (CID 121235688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).