7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid

C30H50O4Si — CID 68953229

IUPAC7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C2CCC(=O)C2CCCCCCC(=O)O)cc1
InChIInChI=1S/C30H50O4Si/c1-7-8-11-15-28(34-35(5,6)30(2,3)4)24-19-17-23(18-20-24)25-21-22-27(31)26(25)14-12-9-10-13-16-29(32)33/h17-20,25-26,28H,7-16,21-22H2,1-6H3,(H,32,33)/t25?,26?,28-/m1/s1
InChIKeyIWKJJFJLPWKZEJ-XKHVUIRMSA-N
MW502.81 g/mol
LogP8.82
Rot. Bonds15

About 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 68953229) has the molecular formula C30H50O4Si and a molecular weight of 502.81 g/mol. Its IUPAC name is 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID68953229
Molecular FormulaC30H50O4Si
Molecular Weight502.81 g/mol
Exact Mass502.35
IUPAC Name7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C2CCC(=O)C2CCCCCCC(=O)O)cc1
InChIInChI=1S/C30H50O4Si/c1-7-8-11-15-28(34-35(5,6)30(2,3)4)24-19-17-23(18-20-24)25-21-22-27(31)26(25)14-12-9-10-13-16-29(32)33/h17-20,25-26,28H,7-16,21-22H2,1-6H3,(H,32,33)/t25?,26?,28-/m1/s1
InChIKeyIWKJJFJLPWKZEJ-XKHVUIRMSA-N
XLogP8.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
7-[(1R,2S)-2-[5-(1-hydroxyhexyl)thiophen-2-yl]-5-oxocyclopentyl]heptanoic acid
CID 59465591
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
ethyl (2R)-1-[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxopyrrolidine-2-carboxylate
CID 86711700
(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one
CID 146031623

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid (CID 68953229) is 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid is CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C2CCC(=O)C2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is IWKJJFJLPWKZEJ-XKHVUIRMSA-N. The full InChI is InChI=1S/C30H50O4Si/c1-7-8-11-15-28(34-35(5,6)30(2,3)4)24-19-17-23(18-20-24)25-21-22-27(31)26(25)14-12-9-10-13-16-29(32)33/h17-20,25-26,28H,7-16,21-22H2,1-6H3,(H,32,33)/t25?,26?,28-/m1/s1.
What are the key properties of 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 502.81 g/mol, XLogP of 8.82, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 68953229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).