[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate

C24H34O3Si — CID 46854924

IUPAC[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
SMILESCC(C)=CC(C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C24H34O3Si/c1-19(2)18-22(27-23(25)21-12-10-9-11-13-21)15-14-20(3)16-17-26-28(7,8)24(4,5)6/h9-13,16,18,22H,17H2,1-8H3/b20-16-
InChIKeyYJXANBVZEXUMFC-SILNSSARSA-N
MW398.62 g/mol
LogP6.15
Rot. Bonds6

About [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate

[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate (PubChem CID 46854924) has the molecular formula C24H34O3Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate.

Molecular Properties

Compound Name[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
PubChem CID46854924
Molecular FormulaC24H34O3Si
Molecular Weight398.62 g/mol
Exact Mass398.23
IUPAC Name[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate
SMILESCC(C)=CC(C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C24H34O3Si/c1-19(2)18-22(27-23(25)21-12-10-9-11-13-21)15-14-20(3)16-17-26-28(7,8)24(4,5)6/h9-13,16,18,22H,17H2,1-8H3/b20-16-
InChIKeyYJXANBVZEXUMFC-SILNSSARSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 56.15
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-yl] benzoate
CID 10918377
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
CID 101079538
(Z,6R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-nitro-6-phenylhept-2-en-4-one
CID 10714625
tert-butyl-dimethyl-[(E,2S)-2-methyl-4-phenylpent-3-enoxy]silane
CID 134979892
(E,3S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylmethoxyhex-4-enal
CID 10904195
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-3-yne-1,2-dione
CID 135028614
N-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoyl]benzamide
CID 11324648
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
CID 122384126
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-4-phenylhexa-4,5-dien-3-yl] 4-methoxybenzoate
CID 102522730

Frequently Asked Questions

What is the IUPAC name of [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate?
The IUPAC name of [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate (CID 46854924) is [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate.
What is the SMILES notation for [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate?
The canonical SMILES for [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate is CC(C)=CC(C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate?
The InChIKey is YJXANBVZEXUMFC-SILNSSARSA-N. The full InChI is InChI=1S/C24H34O3Si/c1-19(2)18-22(27-23(25)21-12-10-9-11-13-21)15-14-20(3)16-17-26-28(7,8)24(4,5)6/h9-13,16,18,22H,17H2,1-8H3/b20-16-.
What are the key properties of [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate?
[(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate has a molecular weight of 398.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z)-9-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylnona-2,7-dien-5-yn-4-yl] benzoate is sourced from PubChem (CID 46854924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).