3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one

C17H32O2Si — CID 16726215

IUPAC3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one
SMILESC[C@@H](CCCC1=CC(=O)CCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-14(19-20(5,6)17(2,3)4)9-7-10-15-11-8-12-16(18)13-15/h13-14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyPUXGSERTYHSEGV-AWEZNQCLSA-N
MW296.53 g/mol
LogP5.25
Rot. Bonds6

About 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one

3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one (PubChem CID 16726215) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one
PubChem CID16726215
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one
SMILESC[C@@H](CCCC1=CC(=O)CCC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-14(19-20(5,6)17(2,3)4)9-7-10-15-11-8-12-16(18)13-15/h13-14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyPUXGSERTYHSEGV-AWEZNQCLSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.53
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one (CID 16726215) is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one is C[C@@H](CCCC1=CC(=O)CCC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one?
The InChIKey is PUXGSERTYHSEGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-14(19-20(5,6)17(2,3)4)9-7-10-15-11-8-12-16(18)13-15/h13-14H,7-12H2,1-6H3/t14-/m0/s1.
What are the key properties of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one?
3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one has a molecular weight of 296.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]cyclohex-2-en-1-one is sourced from PubChem (CID 16726215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).