1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone

C21H40O2Si — CID 10043614

IUPAC1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone
SMILESCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC[C@@H](C(C)=O)CC1
InChIInChI=1S/C21H40O2Si/c1-8-9-10-11-12-20(23-24(6,7)21(3,4)5)19-15-13-18(14-16-19)17(2)22/h15,18,20H,8-14,16H2,1-7H3/t18-,20+/m1/s1
InChIKeyHAGCOTBDNCJWJU-QUCCMNQESA-N
MW352.64 g/mol
LogP6.66
Rot. Bonds9

About 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone

1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone (PubChem CID 10043614) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone
PubChem CID10043614
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone
SMILESCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC[C@@H](C(C)=O)CC1
InChIInChI=1S/C21H40O2Si/c1-8-9-10-11-12-20(23-24(6,7)21(3,4)5)19-15-13-18(14-16-19)17(2)22/h15,18,20H,8-14,16H2,1-7H3/t18-,20+/m1/s1
InChIKeyHAGCOTBDNCJWJU-QUCCMNQESA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 102160305
(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 139037992
(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
CID 10250059
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
CID 11472059
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(2S,3R,6S)-2-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,7-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 134834299
(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one
CID 134848908
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-4,5,7,7a-tetrahydro-1H-inden-2-one
CID 134859694

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone (CID 10043614) is 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone is CCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C1=CC[C@@H](C(C)=O)CC1.
What is the InChIKey of 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone?
The InChIKey is HAGCOTBDNCJWJU-QUCCMNQESA-N. The full InChI is InChI=1S/C21H40O2Si/c1-8-9-10-11-12-20(23-24(6,7)21(3,4)5)19-15-13-18(14-16-19)17(2)22/h15,18,20H,8-14,16H2,1-7H3/t18-,20+/m1/s1.
What are the key properties of 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone?
1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone has a molecular weight of 352.64 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 10043614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).