1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one

C14H24OSi — CID 102296937

IUPAC1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=C([Si](C)(C)C)CC=C(C)[C@@H]1C
InChIInChI=1S/C14H24OSi/c1-7-12(15)14-11(3)10(2)8-9-13(14)16(4,5)6/h8,11H,7,9H2,1-6H3/t11-/m0/s1
InChIKeyBWHVJPOBUYJIQG-NSHDSACASA-N
MW236.43 g/mol
LogP4.13
Rot. Bonds3

About 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one

1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one (PubChem CID 102296937) has the molecular formula C14H24OSi and a molecular weight of 236.43 g/mol. Its IUPAC name is 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one
PubChem CID102296937
Molecular FormulaC14H24OSi
Molecular Weight236.43 g/mol
Exact Mass236.16
IUPAC Name1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=C([Si](C)(C)C)CC=C(C)[C@@H]1C
InChIInChI=1S/C14H24OSi/c1-7-12(15)14-11(3)10(2)8-9-13(14)16(4,5)6/h8,11H,7,9H2,1-6H3/t11-/m0/s1
InChIKeyBWHVJPOBUYJIQG-NSHDSACASA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.43
LogP ≤ 54.13
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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Related Compounds

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CID 16724
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
3,5-Dimethylcyclohex-2-en-1-one
CID 14291
(6R)-3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-one
CID 439733
Isopiperitenone
CID 79036
Turmerone
CID 14367555
(+)-Isopiperitenone
CID 439696
3,7-Bisaboladiene-2,8-dione
CID 101289687
Homocamfin
CID 222994
3-Methyl-5-propyl-2-cyclohexen-1-one, (S)-
CID 637565

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one?
The IUPAC name of 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one (CID 102296937) is 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one is CCC(=O)C1=C([Si](C)(C)C)CC=C(C)[C@@H]1C.
What is the InChIKey of 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one?
The InChIKey is BWHVJPOBUYJIQG-NSHDSACASA-N. The full InChI is InChI=1S/C14H24OSi/c1-7-12(15)14-11(3)10(2)8-9-13(14)16(4,5)6/h8,11H,7,9H2,1-6H3/t11-/m0/s1.
What are the key properties of 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one?
1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one has a molecular weight of 236.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-5,6-dimethyl-2-trimethylsilylcyclohexa-1,4-dien-1-yl]propan-1-one is sourced from PubChem (CID 102296937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).