3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid

C18H34O9Si2 — CID 59128085

IUPAC3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid
SMILESC[Si](C)(CCC(CC(=O)O)CC(=O)O)O[Si](C)(C)CCC(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H34O9Si2/c1-28(2,7-5-13(9-15(19)20)10-16(21)22)27-29(3,4)8-6-14(11-17(23)24)12-18(25)26/h13-14H,5-12H2,1-4H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyLMUDNTJEZIRSCB-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.32
Rot. Bonds16

About 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid

3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid (PubChem CID 59128085) has the molecular formula C18H34O9Si2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid.

Molecular Properties

Compound Name3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid
PubChem CID59128085
Molecular FormulaC18H34O9Si2
Molecular Weight450.63 g/mol
Exact Mass450.17
IUPAC Name3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid
SMILESC[Si](C)(CCC(CC(=O)O)CC(=O)O)O[Si](C)(C)CCC(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H34O9Si2/c1-28(2,7-5-13(9-15(19)20)10-16(21)22)27-29(3,4)8-6-14(11-17(23)24)12-18(25)26/h13-14H,5-12H2,1-4H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyLMUDNTJEZIRSCB-UHFFFAOYSA-N
XLogP3.32
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pentanedioic acid, 3-methyl-, bis(trimethylsilyl) ester
CID 521632
Bis[tert-butyl(dimethyl)silyl] pentanedioate
CID 552518
Pentanedioic acid, 3-methyl-, bis(tert-butyldimethylsilyl) ester
CID 552443
Methylcitric acid, TBDMS # 1
CID 91752642
Glutaric acid, 3-ethyl-, bis(trimethylsilyl) ester
CID 553042
3-Hydroxy-3-methylglutaric acid, bis(tert-butyldimethylsilyl) ester
CID 91697368
CID 58810968
CID 58810968
CID 58810969
CID 58810969
3-[2-[Methyl-bis(trimethylsilyloxy)silyl]ethyl]pentanedioic acid
CID 59128078
3-[2-[Dimethyl(trimethylsilyloxy)silyl]ethyl]pentanedioic acid
CID 59128080
3-[2-[[Dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]ethyl]pentanedioic acid
CID 59128082
CID 59128086
CID 59128086

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid?
The IUPAC name of 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid (CID 59128085) is 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid.
What is the SMILES notation for 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid?
The canonical SMILES for 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid is C[Si](C)(CCC(CC(=O)O)CC(=O)O)O[Si](C)(C)CCC(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid?
The InChIKey is LMUDNTJEZIRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9Si2/c1-28(2,7-5-13(9-15(19)20)10-16(21)22)27-29(3,4)8-6-14(11-17(23)24)12-18(25)26/h13-14H,5-12H2,1-4H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid?
3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid has a molecular weight of 450.63 g/mol, XLogP of 3.32, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[4-carboxy-3-(carboxymethyl)butyl]-dimethylsilyl]oxy-dimethylsilyl]ethyl]pentanedioic acid is sourced from PubChem (CID 59128085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).