4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid

C28H38O3Si — CID 67685732

IUPAC4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid
SMILESCC1(c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc2O[Si](C)(C)C(C)(C)C)CCCCC1
InChIInChI=1S/C28H38O3Si/c1-27(2,3)32(5,6)31-25-17-14-22(20-24(25)28(4)18-8-7-9-19-28)11-10-21-12-15-23(16-13-21)26(29)30/h10-17,20H,7-9,18-19H2,1-6H3,(H,29,30)/b11-10+
InChIKeyHKKHULLNUBVOIF-ZHACJKMWSA-N
MW450.70 g/mol
LogP8.16
Rot. Bonds6

About 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid

4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid (PubChem CID 67685732) has the molecular formula C28H38O3Si and a molecular weight of 450.70 g/mol. Its IUPAC name is 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid
PubChem CID67685732
Molecular FormulaC28H38O3Si
Molecular Weight450.70 g/mol
Exact Mass450.26
IUPAC Name4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid
SMILESCC1(c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc2O[Si](C)(C)C(C)(C)C)CCCCC1
InChIInChI=1S/C28H38O3Si/c1-27(2,3)32(5,6)31-25-17-14-22(20-24(25)28(4)18-8-7-9-19-28)11-10-21-12-15-23(16-13-21)26(29)30/h10-17,20H,7-9,18-19H2,1-6H3,(H,29,30)/b11-10+
InChIKeyHKKHULLNUBVOIF-ZHACJKMWSA-N
XLogP8.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethanone
CID 10617602
4-[(E)-2-[4-(1-adamantyl)-3-[tert-butyl(dimethyl)silyl]oxyphenyl]ethenyl]benzoic acid
CID 67584788
3-[4-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]prop-2-enoic acid
CID 90907725
4-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]benzoic acid
CID 139839146
(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid
CID 134388688
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanone
CID 167714781
tert-butyl (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]prop-2-enoate
CID 18352482
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
CID 70214603
4-[2-[8-(cyclopropylamino)-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 70259589
(1E,6E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 71314377
6-[tert-butyl(dimethyl)silyl]oxy-4,4,7-trimethyl-3H-naphthalene-1-carboxylic acid
CID 21107237

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid (CID 67685732) is 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid is CC1(c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc2O[Si](C)(C)C(C)(C)C)CCCCC1.
What is the InChIKey of 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid?
The InChIKey is HKKHULLNUBVOIF-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H38O3Si/c1-27(2,3)32(5,6)31-25-17-14-22(20-24(25)28(4)18-8-7-9-19-28)11-10-21-12-15-23(16-13-21)26(29)30/h10-17,20H,7-9,18-19H2,1-6H3,(H,29,30)/b11-10+.
What are the key properties of 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid?
4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid has a molecular weight of 450.70 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67685732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).