ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate

C28H46O3Si — CID 11576192

IUPACethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C28H46O3Si/c1-12-30-26(29)18-22(3)15-13-14-21(2)16-17-25-23(4)19-24(20-28(25,8)9)31-32(10,11)27(5,6)7/h13-18,24H,12,19-20H2,1-11H3/b15-13+,17-16+,21-14+,22-18+/t24-/m1/s1
InChIKeyGJWAMELVKILLHI-HRQIJUAOSA-N
MW458.76 g/mol
LogP8.08
Rot. Bonds8

About ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 11576192) has the molecular formula C28H46O3Si and a molecular weight of 458.76 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID11576192
Molecular FormulaC28H46O3Si
Molecular Weight458.76 g/mol
Exact Mass458.32
IUPAC Nameethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C28H46O3Si/c1-12-30-26(29)18-22(3)15-13-14-21(2)16-17-25-23(4)19-24(20-28(25,8)9)31-32(10,11)27(5,6)7/h13-18,24H,12,19-20H2,1-11H3/b15-13+,17-16+,21-14+,22-18+/t24-/m1/s1
InChIKeyGJWAMELVKILLHI-HRQIJUAOSA-N
XLogP8.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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'}

Analyze ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 11576192) is ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is GJWAMELVKILLHI-HRQIJUAOSA-N. The full InChI is InChI=1S/C28H46O3Si/c1-12-30-26(29)18-22(3)15-13-14-21(2)16-17-25-23(4)19-24(20-28(25,8)9)31-32(10,11)27(5,6)7/h13-18,24H,12,19-20H2,1-11H3/b15-13+,17-16+,21-14+,22-18+/t24-/m1/s1.
What are the key properties of ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 458.76 g/mol, XLogP of 8.08, 8 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)-9-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 11576192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).