trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one

C21H38O2Si — CID 153487307

IUPACtrans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one
SMILESC=C/C=C1\C(=O)CC[C@@H](C)[C@]1(C)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-9-12-18-19(22)14-13-17(2)21(18,6)15-10-11-16-23-24(7,8)20(3,4)5/h9,12,17H,1,10-11,13-16H2,2-8H3/b18-12+/t17-,21+/m1/s1
InChIKeyVOJJKLUEBIIASP-CAQXYLJISA-N
MW350.62 g/mol
LogP6.30
Rot. Bonds7

About trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one

trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one (PubChem CID 153487307) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one
PubChem CID153487307
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Nametrans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one
SMILESC=C/C=C1\C(=O)CC[C@@H](C)[C@]1(C)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-9-12-18-19(22)14-13-17(2)21(18,6)15-10-11-16-23-24(7,8)20(3,4)5/h9,12,17H,1,10-11,13-16H2,2-8H3/b18-12+/t17-,21+/m1/s1
InChIKeyVOJJKLUEBIIASP-CAQXYLJISA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.30
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one?
The IUPAC name of trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one (CID 153487307) is trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one.
What is the SMILES notation for trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one?
The canonical SMILES for trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one is C=C/C=C1\C(=O)CC[C@@H](C)[C@]1(C)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one?
The InChIKey is VOJJKLUEBIIASP-CAQXYLJISA-N. The full InChI is InChI=1S/C21H38O2Si/c1-9-12-18-19(22)14-13-17(2)21(18,6)15-10-11-16-23-24(7,8)20(3,4)5/h9,12,17H,1,10-11,13-16H2,2-8H3/b18-12+/t17-,21+/m1/s1.
What are the key properties of trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one?
trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one has a molecular weight of 350.62 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one is sourced from PubChem (CID 153487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).