methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate

C16H28O3Si — CID 67092751

IUPACmethyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate
SMILESC=C1CCC(=CC(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12-8-9-13(11-15(17)18-5)10-14(12)19-20(6,7)16(2,3)4/h11,14H,1,8-10H2,2-7H3/t14-/m1/s1
InChIKeyIMSXIMKTDVJFEW-CQSZACIVSA-N
MW296.48 g/mol
LogP4.22
Rot. Bonds3

About methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate

methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate (PubChem CID 67092751) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate
PubChem CID67092751
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namemethyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate
SMILESC=C1CCC(=CC(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12-8-9-13(11-15(17)18-5)10-14(12)19-20(6,7)16(2,3)4/h11,14H,1,8-10H2,2-7H3/t14-/m1/s1
InChIKeyIMSXIMKTDVJFEW-CQSZACIVSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate?
The IUPAC name of methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate (CID 67092751) is methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate?
The canonical SMILES for methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate is C=C1CCC(=CC(=O)OC)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate?
The InChIKey is IMSXIMKTDVJFEW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-12-8-9-13(11-15(17)18-5)10-14(12)19-20(6,7)16(2,3)4/h11,14H,1,8-10H2,2-7H3/t14-/m1/s1.
What are the key properties of methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate?
methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate has a molecular weight of 296.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 67092751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).