1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde

C20H36O2Si — CID 134929794

IUPAC1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde
SMILESCCCCC[C@@H](CC1(C=O)C=CCC=C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-7-8-10-13-18(22-23(5,6)19(2,3)4)16-20(17-21)14-11-9-12-15-20/h11-12,14-15,17-18H,7-10,13,16H2,1-6H3/t18-/m0/s1
InChIKeyGENCBCJWSDESPG-SFHVURJKSA-N
MW336.59 g/mol
LogP6.05
Rot. Bonds9

About 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde

1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 134929794) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde
PubChem CID134929794
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde
SMILESCCCCC[C@@H](CC1(C=O)C=CCC=C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-7-8-10-13-18(22-23(5,6)19(2,3)4)16-20(17-21)14-11-9-12-15-20/h11-12,14-15,17-18H,7-10,13,16H2,1-6H3/t18-/m0/s1
InChIKeyGENCBCJWSDESPG-SFHVURJKSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]acetaldehyde
CID 12132480
(1S,3E,7E,11R)-13-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylbicyclo[9.4.0]pentadeca-3,7,13-triene-1-carbaldehyde
CID 135086555
1-Allyl-4-(tert-butyl-dimethyl-silanyloxy)-cyclohexanecarbaldehyde
CID 86643029
6-(1-Dimethylsilyloxy-2,2-dimethylpropyl)cyclohex-3-ene-1-carbaldehyde
CID 123874354
2-[Tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethylheptadeca-12,16-dienal
CID 153722783
(1R,6R)-6-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclohex-3-ene-1-carbaldehyde
CID 173357831
(1S,6R)-6-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclohex-3-ene-1-carbaldehyde
CID 173357866
2,2,4-Trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-ene-1-carbaldehyde
CID 10571724
2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
CID 10590064
2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]acetaldehyde
CID 10851487
2-[(1R)-1-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclobutyl]cyclohex-2-en-1-yl]acetaldehyde
CID 11023723
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-methylcyclohex-2-en-1-yl]pentan-2-one
CID 11722953

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde (CID 134929794) is 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde is CCCCC[C@@H](CC1(C=O)C=CCC=C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is GENCBCJWSDESPG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-7-8-10-13-18(22-23(5,6)19(2,3)4)16-20(17-21)14-11-9-12-15-20/h11-12,14-15,17-18H,7-10,13,16H2,1-6H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde?
1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptyl]cyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 134929794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).