ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C28H46O3Si — CID 10928617

IUPACethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](CC)(CC)CC)CCC1(C)C
InChIInChI=1S/C28H46O3Si/c1-10-30-27(29)21-23(6)16-14-15-22(5)17-18-25-24(7)26(19-20-28(25,8)9)31-32(11-2,12-3)13-4/h14-18,21,26H,10-13,19-20H2,1-9H3/b16-14+,18-17+,22-15+,23-21+
InChIKeyGRLAIXJZUYFTDS-FEIVCLRPSA-N
MW458.76 g/mol
LogP8.08
Rot. Bonds11

About ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 10928617) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID10928617
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](CC)(CC)CC)CCC1(C)C
InChIInChI=1S/C28H46O3Si/c1-10-30-27(29)21-23(6)16-14-15-22(5)17-18-25-24(7)26(19-20-28(25,8)9)31-32(11-2,12-3)13-4/h14-18,21,26H,10-13,19-20H2,1-9H3/b16-14+,18-17+,22-15+,23-21+
InChIKeyGRLAIXJZUYFTDS-FEIVCLRPSA-N
XLogP8.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 58.08
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 ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 10928617) is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](CC)(CC)CC)CCC1(C)C.
What is the InChIKey of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is GRLAIXJZUYFTDS-FEIVCLRPSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-10-30-27(29)21-23(6)16-14-15-22(5)17-18-25-24(7)26(19-20-28(25,8)9)31-32(11-2,12-3)13-4/h14-18,21,26H,10-13,19-20H2,1-9H3/b16-14+,18-17+,22-15+,23-21+.
What are the key properties of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 458.76 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 10928617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).