(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal

C21H36O2Si — CID 11810208

IUPAC(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C(/C=C/C(C)=C/C=O)C(C)(C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-16(13-15-22)10-11-18-17(2)19(12-14-21(18,6)7)23-24(8,9)20(3,4)5/h10-11,13,15,19H,12,14H2,1-9H3/b11-10+,16-13+/t19-/m1/s1
InChIKeyGWCHSUWHZNFVND-CDZZBCEKSA-N
MW348.60 g/mol
LogP6.21
Rot. Bonds5

About (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal

(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal (PubChem CID 11810208) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
PubChem CID11810208
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
SMILESCC1=C(/C=C/C(C)=C/C=O)C(C)(C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-16(13-15-22)10-11-18-17(2)19(12-14-21(18,6)7)23-24(8,9)20(3,4)5/h10-11,13,15,19H,12,14H2,1-9H3/b11-10+,16-13+/t19-/m1/s1
InChIKeyGWCHSUWHZNFVND-CDZZBCEKSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.21
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-dimethyl-[(1R)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl]oxysilane
CID 23258409
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile
CID 10860902
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-12-oxotridec-2-enoate
CID 88560845
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
[3-[(1E,3E,5E,7E)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] (E)-10-acetyloxydec-2-enoate
CID 59392553
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
[3-(3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl)-2,4,4-trimethylcyclohex-2-en-1-yl] 5-(dithiolan-3-yl)pentanoate
CID 91393011
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
CID 67089209
3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-methylidenecyclohexene-1-carbaldehyde
CID 11022793

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal (CID 11810208) is (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal is CC1=C(/C=C/C(C)=C/C=O)C(C)(C)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal?
The InChIKey is GWCHSUWHZNFVND-CDZZBCEKSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-16(13-15-22)10-11-18-17(2)19(12-14-21(18,6)7)23-24(8,9)20(3,4)5/h10-11,13,15,19H,12,14H2,1-9H3/b11-10+,16-13+/t19-/m1/s1.
What are the key properties of (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal?
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal has a molecular weight of 348.60 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 11810208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).