5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one

C24H46O3Si2 — CID 123341660

IUPAC5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCC(C)C1C=CC(C(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C)CC=CC(=O)CC1
InChIInChI=1S/C24H46O3Si2/c1-18(2)19-14-15-20(12-11-13-21(25)17-16-19)22(26-28(9)23(3,4)5)27-29(10)24(6,7)8/h11,13-15,18-20,22,28-29H,12,16-17H2,1-10H3
InChIKeyVHVNKQXDEOWGQT-UHFFFAOYSA-N
MW438.80 g/mol
LogP6.41
Rot. Bonds6

About 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one

5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one (PubChem CID 123341660) has the molecular formula C24H46O3Si2 and a molecular weight of 438.80 g/mol. Its IUPAC name is 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID123341660
Molecular FormulaC24H46O3Si2
Molecular Weight438.80 g/mol
Exact Mass438.30
IUPAC Name5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCC(C)C1C=CC(C(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C)CC=CC(=O)CC1
InChIInChI=1S/C24H46O3Si2/c1-18(2)19-14-15-20(12-11-13-21(25)17-16-19)22(26-28(9)23(3,4)5)27-29(10)24(6,7)8/h11,13-15,18-20,22,28-29H,12,16-17H2,1-10H3
InChIKeyVHVNKQXDEOWGQT-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The IUPAC name of 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one (CID 123341660) is 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The canonical SMILES for 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one is CC(C)C1C=CC(C(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C)CC=CC(=O)CC1.
What is the InChIKey of 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The InChIKey is VHVNKQXDEOWGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3Si2/c1-18(2)19-14-15-20(12-11-13-21(25)17-16-19)22(26-28(9)23(3,4)5)27-29(10)24(6,7)8/h11,13-15,18-20,22,28-29H,12,16-17H2,1-10H3.
What are the key properties of 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one?
5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one has a molecular weight of 438.80 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[[tert-butyl(methyl)silyl]oxy]methyl]-8-propan-2-ylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 123341660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).