(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one

C29H58O2SiSn — CID 10973945

IUPAC(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)C1CCCCC1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H31O2Si.3C4H9.Sn/c1-17(2,3)20(4,5)19-14-10-9-13-16(18)15-11-7-6-8-12-15;3*1-3-4-2;/h13,15H,6-8,10-12,14H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyZHVJUIBUMZJZFW-UHFFFAOYSA-N
MW585.58 g/mol
LogP9.86
Rot. Bonds16

About (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one

(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one (PubChem CID 10973945) has the molecular formula C29H58O2SiSn and a molecular weight of 585.58 g/mol. Its IUPAC name is (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one
PubChem CID10973945
Molecular FormulaC29H58O2SiSn
Molecular Weight585.58 g/mol
Exact Mass586.32
IUPAC Name(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)C1CCCCC1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H31O2Si.3C4H9.Sn/c1-17(2,3)20(4,5)19-14-10-9-13-16(18)15-11-7-6-8-12-15;3*1-3-4-2;/h13,15H,6-8,10-12,14H2,1-5H3;3*1,3-4H2,2H3;
InChIKeyZHVJUIBUMZJZFW-UHFFFAOYSA-N
XLogP9.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-3-tributylstannylpent-2-enoate
CID 136590573
(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-1-yl-3-tributylstannylpent-2-en-1-ol
CID 11039475
[(Z)-6-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylhex-1-enyl] acetate
CID 11660377
tert-butyl-dimethyl-[(Z)-5-phenyl-4-tributylstannylpent-4-enoxy]silane
CID 177480372
methyl 11-(oxan-2-yloxy)-3-tributylstannylundec-2-enoate
CID 78005541
(Z)-1-cyclohexyl-3-hydroxyoct-2-en-1-one;zirconium
CID 171762223
(Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-tributylstannylhex-4-en-2-ol
CID 134947532
(Z)-6-[tert-butyl(dimethyl)silyl]oxy-N,N-dimethyl-3-trimethylstannylhex-2-enamide
CID 139263783
[(6S)-16-[tert-butyl(dimethyl)silyl]oxyhexadecan-6-yl] acetate
CID 10669508
azane;butoxy-tert-butyl-dimethylsilane
CID 87971025
(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-tributylstannylbut-3-en-2-one
CID 11488700
tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
CID 25139411

Frequently Asked Questions

What is the IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one?
The IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one (CID 10973945) is (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one.
What is the SMILES notation for (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one?
The canonical SMILES for (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one is CCCC[Sn](CCCC)(CCCC)/C(=C/C(=O)C1CCCCC1)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one?
The InChIKey is ZHVJUIBUMZJZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O2Si.3C4H9.Sn/c1-17(2,3)20(4,5)19-14-10-9-13-16(18)15-11-7-6-8-12-15;3*1-3-4-2;/h13,15H,6-8,10-12,14H2,1-5H3;3*1,3-4H2,2H3;.
What are the key properties of (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one?
(E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one has a molecular weight of 585.58 g/mol, XLogP of 9.86, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-3-tributylstannylpent-2-en-1-one is sourced from PubChem (CID 10973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).