(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal

C23H38O2Si — CID 162469472

IUPAC(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal
SMILESCC1=C(/C=C/C(C)=C/C(C/C(C)=C/C=O)O[Si](C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C23H38O2Si/c1-18(11-12-22-20(3)10-9-14-23(22,4)5)16-21(25-26(6,7)8)17-19(2)13-15-24/h11-13,15-16,21H,9-10,14,17H2,1-8H3/b12-11+,18-16+,19-13+
InChIKeyARNXPZNRABMGIT-OAKKJWGMSA-N
MW374.64 g/mol
LogP6.77
Rot. Bonds8

About (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal

(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal (PubChem CID 162469472) has the molecular formula C23H38O2Si and a molecular weight of 374.64 g/mol. Its IUPAC name is (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal.

Molecular Properties

Compound Name(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal
PubChem CID162469472
Molecular FormulaC23H38O2Si
Molecular Weight374.64 g/mol
Exact Mass374.26
IUPAC Name(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal
SMILESCC1=C(/C=C/C(C)=C/C(C/C(C)=C/C=O)O[Si](C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C23H38O2Si/c1-18(11-12-22-20(3)10-9-14-23(22,4)5)16-21(25-26(6,7)8)17-19(2)13-15-24/h11-13,15-16,21H,9-10,14,17H2,1-8H3/b12-11+,18-16+,19-13+
InChIKeyARNXPZNRABMGIT-OAKKJWGMSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 56.77
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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Frequently Asked Questions

What is the IUPAC name of (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal?
The IUPAC name of (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal (CID 162469472) is (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal.
What is the SMILES notation for (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal?
The canonical SMILES for (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal is CC1=C(/C=C/C(C)=C/C(C/C(C)=C/C=O)O[Si](C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal?
The InChIKey is ARNXPZNRABMGIT-OAKKJWGMSA-N. The full InChI is InChI=1S/C23H38O2Si/c1-18(11-12-22-20(3)10-9-14-23(22,4)5)16-21(25-26(6,7)8)17-19(2)13-15-24/h11-13,15-16,21H,9-10,14,17H2,1-8H3/b12-11+,18-16+,19-13+.
What are the key properties of (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal?
(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal has a molecular weight of 374.64 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-trimethylsilyloxynona-2,6,8-trienal is sourced from PubChem (CID 162469472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).