(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one

C18H36O2Si — CID 57336727

IUPAC(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2Si/c1-17(2,3)21(6,7)20-13-9-8-10-15-14-16(19)11-12-18(15,4)5/h15H,8-14H2,1-7H3/t15-/m1/s1
InChIKeyFPVFDYMSDUHVOU-OAHLLOKOSA-N
MW312.57 g/mol
LogP5.57
Rot. Bonds6

About (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one

(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one (PubChem CID 57336727) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one
PubChem CID57336727
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Name(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C[C@H]1CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2Si/c1-17(2,3)21(6,7)20-13-9-8-10-15-14-16(19)11-12-18(15,4)5/h15H,8-14H2,1-7H3/t15-/m1/s1
InChIKeyFPVFDYMSDUHVOU-OAHLLOKOSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one (CID 57336727) is (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)C[C@H]1CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one?
The InChIKey is FPVFDYMSDUHVOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H36O2Si/c1-17(2,3)21(6,7)20-13-9-8-10-15-14-16(19)11-12-18(15,4)5/h15H,8-14H2,1-7H3/t15-/m1/s1.
What are the key properties of (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one?
(3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one has a molecular weight of 312.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 57336727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).