1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid

C26H32O3Si — CID 135075131

IUPAC1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)O)C=C(C)C1
InChIInChI=1S/C26H32O3Si/c1-20-16-21(2)18-26(17-20,24(27)28)19-29-30(25(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17-18H,16,19H2,1-5H3,(H,27,28)
InChIKeyLCHCKMKXIHZORR-UHFFFAOYSA-N
MW420.63 g/mol
LogP4.93
Rot. Bonds6

About 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid

1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 135075131) has the molecular formula C26H32O3Si and a molecular weight of 420.63 g/mol. Its IUPAC name is 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID135075131
Molecular FormulaC26H32O3Si
Molecular Weight420.63 g/mol
Exact Mass420.21
IUPAC Name1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)O)C=C(C)C1
InChIInChI=1S/C26H32O3Si/c1-20-16-21(2)18-26(17-20,24(27)28)19-29-30(25(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17-18H,16,19H2,1-5H3,(H,27,28)
InChIKeyLCHCKMKXIHZORR-UHFFFAOYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-2-yl] acetate
CID 67792078
(E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoic acid
CID 160957767
tert-butyl-[(2-methylthiiran-2-yl)methoxy]-diphenylsilane
CID 140876888
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl] N-methylcarbamate
CID 91395092
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylcyclohexan-1-ol
CID 66761813
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-5-methylcyclohex-2-en-1-one
CID 140892968

Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid (CID 135075131) is 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid is CC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(C(=O)O)C=C(C)C1.
What is the InChIKey of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is LCHCKMKXIHZORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3Si/c1-20-16-21(2)18-26(17-20,24(27)28)19-29-30(25(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17-18H,16,19H2,1-5H3,(H,27,28).
What are the key properties of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 420.63 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dimethylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 135075131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).