(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal

C17H30O2Si — CID 138969628

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal
SMILESC=CC[C@](C=O)(O[Si](C)(C)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C17H30O2Si/c1-7-13-17(14-18,15-11-9-8-10-12-15)19-20(5,6)16(2,3)4/h7,11,14H,1,8-10,12-13H2,2-6H3/t17-/m1/s1
InChIKeyPUSQAYCDTMGTNZ-QGZVFWFLSA-N
MW294.51 g/mol
LogP5.02
Rot. Bonds6

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal (PubChem CID 138969628) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal
PubChem CID138969628
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal
SMILESC=CC[C@](C=O)(O[Si](C)(C)C(C)(C)C)C1=CCCCC1
InChIInChI=1S/C17H30O2Si/c1-7-13-17(14-18,15-11-9-8-10-12-15)19-20(5,6)16(2,3)4/h7,11,14H,1,8-10,12-13H2,2-6H3/t17-/m1/s1
InChIKeyPUSQAYCDTMGTNZ-QGZVFWFLSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal (CID 138969628) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal is C=CC[C@](C=O)(O[Si](C)(C)C(C)(C)C)C1=CCCCC1.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal?
The InChIKey is PUSQAYCDTMGTNZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-7-13-17(14-18,15-11-9-8-10-12-15)19-20(5,6)16(2,3)4/h7,11,14H,1,8-10,12-13H2,2-6H3/t17-/m1/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal has a molecular weight of 294.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)pent-4-enal is sourced from PubChem (CID 138969628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).