(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one

C18H30OSi — CID 162401236

IUPAC(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
SMILESC=CCCC1C(=O)CCC[C@@]1(C)CCC#C[Si](C)(C)C
InChIInChI=1S/C18H30OSi/c1-6-7-11-16-17(19)12-10-14-18(16,2)13-8-9-15-20(3,4)5/h6,16H,1,7-8,10-14H2,2-5H3/t16?,18-/m1/s1
InChIKeyOEHDYWNBOQJSIK-UHUGOGIASA-N
MW290.52 g/mol
LogP4.99
Rot. Bonds5

About (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one

(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one (PubChem CID 162401236) has the molecular formula C18H30OSi and a molecular weight of 290.52 g/mol. Its IUPAC name is (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
PubChem CID162401236
Molecular FormulaC18H30OSi
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
SMILESC=CCCC1C(=O)CCC[C@@]1(C)CCC#C[Si](C)(C)C
InChIInChI=1S/C18H30OSi/c1-6-7-11-16-17(19)12-10-14-18(16,2)13-8-9-15-20(3,4)5/h6,16H,1,7-8,10-14H2,2-5H3/t16?,18-/m1/s1
InChIKeyOEHDYWNBOQJSIK-UHUGOGIASA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The IUPAC name of (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one (CID 162401236) is (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one.
What is the SMILES notation for (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The canonical SMILES for (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one is C=CCCC1C(=O)CCC[C@@]1(C)CCC#C[Si](C)(C)C.
What is the InChIKey of (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The InChIKey is OEHDYWNBOQJSIK-UHUGOGIASA-N. The full InChI is InChI=1S/C18H30OSi/c1-6-7-11-16-17(19)12-10-14-18(16,2)13-8-9-15-20(3,4)5/h6,16H,1,7-8,10-14H2,2-5H3/t16?,18-/m1/s1.
What are the key properties of (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one has a molecular weight of 290.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one is sourced from PubChem (CID 162401236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).