(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal

C18H34O2Si — CID 10757365

IUPAC(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal
SMILESC=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)CC(C)C=O
InChIInChI=1S/C18H34O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)12-14(2)11-15(3)13-19/h12-13,15,17H,2,10-11H2,1,3-9H3/b16-12+/t15?,17-/m1/s1
InChIKeyVDSABRHSPNTWMY-UWVGMATPSA-N
MW310.55 g/mol
LogP5.51
Rot. Bonds8

About (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal

(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal (PubChem CID 10757365) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal.

Molecular Properties

Compound Name(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal
PubChem CID10757365
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal
SMILESC=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)CC(C)C=O
InChIInChI=1S/C18H34O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)12-14(2)11-15(3)13-19/h12-13,15,17H,2,10-11H2,1,3-9H3/b16-12+/t15?,17-/m1/s1
InChIKeyVDSABRHSPNTWMY-UWVGMATPSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal?
The IUPAC name of (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal (CID 10757365) is (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal.
What is the SMILES notation for (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal?
The canonical SMILES for (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal is C=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)CC(C)C=O.
What is the InChIKey of (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal?
The InChIKey is VDSABRHSPNTWMY-UWVGMATPSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-10-17(20-21(8,9)18(5,6)7)16(4)12-14(2)11-15(3)13-19/h12-13,15,17H,2,10-11H2,1,3-9H3/b16-12+/t15?,17-/m1/s1.
What are the key properties of (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal?
(E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal has a molecular weight of 310.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-4-methylidenenon-5-enal is sourced from PubChem (CID 10757365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).