6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

C16H28O5Si — CID 175917433

IUPAC6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(OCCO[Si](C)(C)C(C)(C)C)C=CC=CC1C(=O)O
InChIInChI=1S/C16H28O5Si/c1-15(2,3)22(5,6)21-12-11-20-16(19-4)10-8-7-9-13(16)14(17)18/h7-10,13H,11-12H2,1-6H3,(H,17,18)
InChIKeyWVZMBDDTOAMQMV-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.19
Rot. Bonds7

About 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175917433) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175917433
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(OCCO[Si](C)(C)C(C)(C)C)C=CC=CC1C(=O)O
InChIInChI=1S/C16H28O5Si/c1-15(2,3)22(5,6)21-12-11-20-16(19-4)10-8-7-9-13(16)14(17)18/h7-10,13H,11-12H2,1-6H3,(H,17,18)
InChIKeyWVZMBDDTOAMQMV-UHFFFAOYSA-N
XLogP3.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 175917433) is 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(OCCO[Si](C)(C)C(C)(C)C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WVZMBDDTOAMQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-15(2,3)22(5,6)21-12-11-20-16(19-4)10-8-7-9-13(16)14(17)18/h7-10,13H,11-12H2,1-6H3,(H,17,18).
What are the key properties of 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 328.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175917433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).