7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid

C31H65NO6Si2 — CID 178066815

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(CCCO[Si](C)(C)C(C)(C)C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H65NO6Si2/c1-12-13-14-17-21-27(29(35)36)32(23-19-24-37-39(8,9)30(2,3)4)25-26(20-16-15-18-22-28(33)34)38-40(10,11)31(5,6)7/h26-27H,12-25H2,1-11H3,(H,33,34)(H,35,36)
InChIKeyYLUZLTADYCQLHU-UHFFFAOYSA-N
MW604.03 g/mol
LogP8.55
Rot. Bonds22

About 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid

7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid (PubChem CID 178066815) has the molecular formula C31H65NO6Si2 and a molecular weight of 604.03 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid
PubChem CID178066815
Molecular FormulaC31H65NO6Si2
Molecular Weight604.03 g/mol
Exact Mass603.44
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid
SMILESCCCCCCC(C(=O)O)N(CCCO[Si](C)(C)C(C)(C)C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H65NO6Si2/c1-12-13-14-17-21-27(29(35)36)32(23-19-24-37-39(8,9)30(2,3)4)25-26(20-16-15-18-22-28(33)34)38-40(10,11)31(5,6)7/h26-27H,12-25H2,1-11H3,(H,33,34)(H,35,36)
InChIKeyYLUZLTADYCQLHU-UHFFFAOYSA-N
XLogP8.55
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
CID 140916956
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoic acid
CID 168962220
7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid
CID 171814490
(15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolan-2-yl]-15-[tert-butyl(dimethyl)silyl]oxypentadecanoic acid
CID 10985839
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
CID 172557041
2-[[tert-butyl(dimethyl)silyl]oxymethyl]dodecanoic acid
CID 25213691
heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
CID 172557022
8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoic acid
CID 174058490

Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid (CID 178066815) is 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid is CCCCCCC(C(=O)O)N(CCCO[Si](C)(C)C(C)(C)C)CC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid?
The InChIKey is YLUZLTADYCQLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65NO6Si2/c1-12-13-14-17-21-27(29(35)36)32(23-19-24-37-39(8,9)30(2,3)4)25-26(20-16-15-18-22-28(33)34)38-40(10,11)31(5,6)7/h26-27H,12-25H2,1-11H3,(H,33,34)(H,35,36).
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid?
7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid has a molecular weight of 604.03 g/mol, XLogP of 8.55, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid is sourced from PubChem (CID 178066815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).