methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate

C26H40O3Si — CID 139030386

IUPACmethyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(CCCCO[Si](C)(C)C(C)(C)C)CC(c2ccccc2)CC1
InChIInChI=1S/C26H40O3Si/c1-26(2,3)30(5,6)29-19-11-10-14-23-20-24(21-12-8-7-9-13-21)16-15-22(23)17-18-25(27)28-4/h7-9,12-13,17-18,24H,10-11,14-16,19-20H2,1-6H3/b18-17+
InChIKeyNQGJANLOSJFRPB-ISLYRVAYSA-N
MW428.69 g/mol
LogP7.17
Rot. Bonds9

About methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate

methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate (PubChem CID 139030386) has the molecular formula C26H40O3Si and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate
PubChem CID139030386
Molecular FormulaC26H40O3Si
Molecular Weight428.69 g/mol
Exact Mass428.27
IUPAC Namemethyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(CCCCO[Si](C)(C)C(C)(C)C)CC(c2ccccc2)CC1
InChIInChI=1S/C26H40O3Si/c1-26(2,3)30(5,6)29-19-11-10-14-23-20-24(21-12-8-7-9-13-21)16-15-22(23)17-18-25(27)28-4/h7-9,12-13,17-18,24H,10-11,14-16,19-20H2,1-6H3/b18-17+
InChIKeyNQGJANLOSJFRPB-ISLYRVAYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate (CID 139030386) is methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate is COC(=O)/C=C/C1=C(CCCCO[Si](C)(C)C(C)(C)C)CC(c2ccccc2)CC1.
What is the InChIKey of methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate?
The InChIKey is NQGJANLOSJFRPB-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H40O3Si/c1-26(2,3)30(5,6)29-19-11-10-14-23-20-24(21-12-8-7-9-13-21)16-15-22(23)17-18-25(27)28-4/h7-9,12-13,17-18,24H,10-11,14-16,19-20H2,1-6H3/b18-17+.
What are the key properties of methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate?
methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate has a molecular weight of 428.69 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-phenylcyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 139030386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).