[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate

C33H48O3Si — CID 10918377

IUPAC[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate
SMILESCC1=C(C/C=C(\C)C(C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C33H48O3Si/c1-25(22-24-35-37(9,10)32(4,5)6)18-21-30(36-31(34)28-16-12-11-13-17-28)27(3)19-20-29-26(2)15-14-23-33(29,7)8/h11-13,16-17,19,22,30H,14-15,20,23-24H2,1-10H3/b25-22-,27-19+
InChIKeyNRNGZQSSISGOEV-NCKLNCOMSA-N
MW520.83 g/mol
LogP9.05
Rot. Bonds8

About [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate

[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate (PubChem CID 10918377) has the molecular formula C33H48O3Si and a molecular weight of 520.83 g/mol. Its IUPAC name is [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate.

Molecular Properties

Compound Name[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate
PubChem CID10918377
Molecular FormulaC33H48O3Si
Molecular Weight520.83 g/mol
Exact Mass520.34
IUPAC Name[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate
SMILESCC1=C(C/C=C(\C)C(C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C33H48O3Si/c1-25(22-24-35-37(9,10)32(4,5)6)18-21-30(36-31(34)28-16-12-11-13-17-28)27(3)19-20-29-26(2)15-14-23-33(29,7)8/h11-13,16-17,19,22,30H,14-15,20,23-24H2,1-10H3/b25-22-,27-19+
InChIKeyNRNGZQSSISGOEV-NCKLNCOMSA-N
XLogP9.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.83
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
CID 11037134
[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
CID 46854924
[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
CID 89310788
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
[(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 11163804
tert-butyl-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-dimethylsilane
CID 10916393
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 11048819
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate
CID 91096174
[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate
CID 1045417
[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
CID 10768955

Frequently Asked Questions

What is the IUPAC name of [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate?
The IUPAC name of [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate (CID 10918377) is [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate.
What is the SMILES notation for [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate?
The canonical SMILES for [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate is CC1=C(C/C=C(\C)C(C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)C(C)(C)CCC1.
What is the InChIKey of [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate?
The InChIKey is NRNGZQSSISGOEV-NCKLNCOMSA-N. The full InChI is InChI=1S/C33H48O3Si/c1-25(22-24-35-37(9,10)32(4,5)6)18-21-30(36-31(34)28-16-12-11-13-17-28)27(3)19-20-29-26(2)15-14-23-33(29,7)8/h11-13,16-17,19,22,30H,14-15,20,23-24H2,1-10H3/b25-22-,27-19+.
What are the key properties of [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate?
[(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate has a molecular weight of 520.83 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-yl] benzoate is sourced from PubChem (CID 10918377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).