4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane

C36H76O3Si2 — CID 54290535

IUPAC4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane
SMILESCO[Si]1(C)CCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(CC(C)CC(C)(C)C)O1
InChIInChI=1S/C36H76O3Si2/c1-35(33-36(2,3)4)34-41(7)38-31-29-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-30-32-40(6,37-5)39-41/h35H,8-34H2,1-7H3
InChIKeyRXEMRMOBVFSXKK-UHFFFAOYSA-N
MW613.17 g/mol
LogP12.87
Rot. Bonds4

About 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane

4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane (PubChem CID 54290535) has the molecular formula C36H76O3Si2 and a molecular weight of 613.17 g/mol. Its IUPAC name is 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane.

Molecular Properties

Compound Name4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane
PubChem CID54290535
Molecular FormulaC36H76O3Si2
Molecular Weight613.17 g/mol
Exact Mass612.53
IUPAC Name4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane
SMILESCO[Si]1(C)CCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(CC(C)CC(C)(C)C)O1
InChIInChI=1S/C36H76O3Si2/c1-35(33-36(2,3)4)34-41(7)38-31-29-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-30-32-40(6,37-5)39-41/h35H,8-34H2,1-7H3
InChIKeyRXEMRMOBVFSXKK-UHFFFAOYSA-N
XLogP12.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.17
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane with MolForge

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Related Compounds

1,10-decanediol, tBDMS
CID 6430197
1,8-octanediol, tBDMS
CID 6430203
Silane, methylvinyl(2,4,4-trimethylpentyloxy)tetradecyloxy-
CID 91693701
Silane, methylvinyl(2,4,4-trimethylpentyloxy)pentadecyloxy-
CID 91693706
Silane, methylvinyl(2,4,4-trimethylpentyloxy)hexadecyloxy-
CID 91693712
Silane, diethylisohexyloxy(2-octyloxy)-
CID 91698413
Silane, dimethyl(dimethyl(2-ethylbutoxy)silyloxy)dodecyloxy-
CID 91721100
Silane, dimethyl(dimethyl(2-ethylbutoxy)silyloxy)octyloxy-
CID 91721109
Silane, dimethyl(dimethyl(2-methylbutoxy)silyloxy)heptyloxy-
CID 91721110
Silane, dimethyl(dimethyl(2-methylbutoxy)silyloxy)dodecyloxy-
CID 91721111
Silane, dimethyl(dimethyl(2-ethylhexyloxy)silyloxy)decyloxy-
CID 91721175
Silane, dimethyl(dimethylisobutoxysilyloxy)octyloxy-
CID 91721183

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane?
The IUPAC name of 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane (CID 54290535) is 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane.
What is the SMILES notation for 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane?
The canonical SMILES for 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane is CO[Si]1(C)CCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(CC(C)CC(C)(C)C)O1.
What is the InChIKey of 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane?
The InChIKey is RXEMRMOBVFSXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76O3Si2/c1-35(33-36(2,3)4)34-41(7)38-31-29-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-30-32-40(6,37-5)39-41/h35H,8-34H2,1-7H3.
What are the key properties of 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane?
4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane has a molecular weight of 613.17 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,4-dimethyl-2-(2,4,4-trimethylpentyl)-1,3-dioxa-2,4-disilacyclononacosane is sourced from PubChem (CID 54290535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).