(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal

C22H34O4Si — CID 11703821

IUPAC(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal
SMILESC=C(/C=C/C=O)C(CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O4Si/c1-18(9-8-15-23)21(26-27(6,7)22(2,3)4)14-16-25-17-19-10-12-20(24-5)13-11-19/h8-13,15,21H,1,14,16-17H2,2-7H3/b9-8+
InChIKeyBBSIJSUCEORFTD-CMDGGOBGSA-N
MW390.60 g/mol
LogP5.30
Rot. Bonds11

About (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal

(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal (PubChem CID 11703821) has the molecular formula C22H34O4Si and a molecular weight of 390.60 g/mol. Its IUPAC name is (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal.

Molecular Properties

Compound Name(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal
PubChem CID11703821
Molecular FormulaC22H34O4Si
Molecular Weight390.60 g/mol
Exact Mass390.22
IUPAC Name(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal
SMILESC=C(/C=C/C=O)C(CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O4Si/c1-18(9-8-15-23)21(26-27(6,7)22(2,3)4)14-16-25-17-19-10-12-20(24-5)13-11-19/h8-13,15,21H,1,14,16-17H2,2-7H3/b9-8+
InChIKeyBBSIJSUCEORFTD-CMDGGOBGSA-N
XLogP5.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 20725796
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexanal
CID 101366005
tert-butyl-[(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-dimethylsilane
CID 59913497
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate
CID 52951078
tert-butyl-[(3S,4R,5S)-5-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-4-methylhept-1-en-3-yl]oxy-dimethylsilane
CID 71733102
[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 59051507
(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]non-1-en-3-ol
CID 135025916
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(2E,4S,6S,7R,8R,9E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethylundeca-2,9-dienal
CID 11061225
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980

Frequently Asked Questions

What is the IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal?
The IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal (CID 11703821) is (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal.
What is the SMILES notation for (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal?
The canonical SMILES for (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal is C=C(/C=C/C=O)C(CCOCc1ccc(OC)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal?
The InChIKey is BBSIJSUCEORFTD-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H34O4Si/c1-18(9-8-15-23)21(26-27(6,7)22(2,3)4)14-16-25-17-19-10-12-20(24-5)13-11-19/h8-13,15,21H,1,14,16-17H2,2-7H3/b9-8+.
What are the key properties of (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal?
(E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal has a molecular weight of 390.60 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-4-methylidenehept-2-enal is sourced from PubChem (CID 11703821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).