(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one

C17H30OSi — CID 11380431

IUPAC(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@@H](C)[C@]1(C)CC/C=C\C[Si](C)(C)C
InChIInChI=1S/C17H30OSi/c1-14-12-16(18)13-15(2)17(14,3)10-8-7-9-11-19(4,5)6/h7,9,12,15H,8,10-11,13H2,1-6H3/b9-7-/t15-,17-/m1/s1
InChIKeyKQLZWOIVEVTUSF-ZKVFWIFDSA-N
MW278.51 g/mol
LogP5.22
Rot. Bonds5

About (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one

(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one (PubChem CID 11380431) has the molecular formula C17H30OSi and a molecular weight of 278.51 g/mol. Its IUPAC name is (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one
PubChem CID11380431
Molecular FormulaC17H30OSi
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@@H](C)[C@]1(C)CC/C=C\C[Si](C)(C)C
InChIInChI=1S/C17H30OSi/c1-14-12-16(18)13-15(2)17(14,3)10-8-7-9-11-19(4,5)6/h7,9,12,15H,8,10-11,13H2,1-6H3/b9-7-/t15-,17-/m1/s1
InChIKeyKQLZWOIVEVTUSF-ZKVFWIFDSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.51
LogP ≤ 55.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one (CID 11380431) is (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one is CC1=CC(=O)C[C@@H](C)[C@]1(C)CC/C=C\C[Si](C)(C)C.
What is the InChIKey of (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one?
The InChIKey is KQLZWOIVEVTUSF-ZKVFWIFDSA-N. The full InChI is InChI=1S/C17H30OSi/c1-14-12-16(18)13-15(2)17(14,3)10-8-7-9-11-19(4,5)6/h7,9,12,15H,8,10-11,13H2,1-6H3/b9-7-/t15-,17-/m1/s1.
What are the key properties of (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one?
(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one has a molecular weight of 278.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11380431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).