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

C17H30O5Si — CID 175917440

IUPACmethyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(OC)OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-16(2,3)23(6,7)22-13-12-21-17(20-5)11-9-8-10-14(17)15(18)19-4/h8-11,14H,12-13H2,1-7H3
InChIKeyBRLMMXBDXITTFF-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.28
Rot. Bonds7

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

methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 175917440) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID175917440
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Namemethyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(OC)OCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-16(2,3)23(6,7)22-13-12-21-17(20-5)11-9-8-10-14(17)15(18)19-4/h8-11,14H,12-13H2,1-7H3
InChIKeyBRLMMXBDXITTFF-UHFFFAOYSA-N
XLogP3.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate (CID 175917440) is methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(OC)OCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BRLMMXBDXITTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-16(2,3)23(6,7)22-13-12-21-17(20-5)11-9-8-10-14(17)15(18)19-4/h8-11,14H,12-13H2,1-7H3.
What are the key properties of methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 342.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175917440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).