(3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one

C19H36O2Si — CID 101127143

IUPAC(3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one
SMILESCC(C)[Si](OC1CC(=O)C/C=C\CC1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O2Si/c1-14(2)22(15(3)4,16(5)6)21-18-13-17(20)11-9-10-12-19(18,7)8/h9-10,14-16,18H,11-13H2,1-8H3/b10-9-
InChIKeyGMNGZHFESQSQEA-KTKRTIGZSA-N
MW324.58 g/mol
LogP5.88
Rot. Bonds5

About (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one

(3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one (PubChem CID 101127143) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one.

Molecular Properties

Compound Name(3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one
PubChem CID101127143
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one
SMILESCC(C)[Si](OC1CC(=O)C/C=C\CC1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O2Si/c1-14(2)22(15(3)4,16(5)6)21-18-13-17(20)11-9-10-12-19(18,7)8/h9-10,14-16,18H,11-13H2,1-8H3/b10-9-
InChIKeyGMNGZHFESQSQEA-KTKRTIGZSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
CID 10250059
(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
CID 11467680
(5R,6R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
CID 11645038
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
CID 135019696
(E,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyltridec-7-en-2-one
CID 164683021
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-7-en-3-one
CID 11055220
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-4,4-dimethylcyclohex-2-en-1-one
CID 11335057
5-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-7-en-3-one
CID 12080792
(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal
CID 44475811
(E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal
CID 59869547

Frequently Asked Questions

What is the IUPAC name of (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one?
The IUPAC name of (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one (CID 101127143) is (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one.
What is the SMILES notation for (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one?
The canonical SMILES for (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one is CC(C)[Si](OC1CC(=O)C/C=C\CC1(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one?
The InChIKey is GMNGZHFESQSQEA-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-14(2)22(15(3)4,16(5)6)21-18-13-17(20)11-9-10-12-19(18,7)8/h9-10,14-16,18H,11-13H2,1-8H3/b10-9-.
What are the key properties of (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one?
(3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one has a molecular weight of 324.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6,6-dimethyl-7-tri(propan-2-yl)silyloxycyclooct-3-en-1-one is sourced from PubChem (CID 101127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).