2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C25H38O3Si — CID 73310519

IUPAC2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H38O3Si/c1-19(12-13-22-21(3)23(26)14-15-25(22,4)5)10-9-11-20(2)18-24(27)28-16-17-29(6,7)8/h9-13,18H,14-17H2,1-8H3
InChIKeyCMJLUUKNCVKYRC-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.58
Rot. Bonds8

About 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate

2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 73310519) has the molecular formula C25H38O3Si and a molecular weight of 414.66 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID73310519
Molecular FormulaC25H38O3Si
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C25H38O3Si/c1-19(12-13-22-21(3)23(26)14-15-25(22,4)5)10-9-11-20(2)18-24(27)28-16-17-29(6,7)8/h9-13,18H,14-17H2,1-8H3
InChIKeyCMJLUUKNCVKYRC-UHFFFAOYSA-N
XLogP6.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 73310519) is 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC(C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC(C)=CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is CMJLUUKNCVKYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3Si/c1-19(12-13-22-21(3)23(26)14-15-25(22,4)5)10-9-11-20(2)18-24(27)28-16-17-29(6,7)8/h9-13,18H,14-17H2,1-8H3.
What are the key properties of 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 414.66 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 73310519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).