8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane

C22H44OSi — CID 70400848

IUPAC8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane
SMILESCCCC[Si](C)(C)OCCCCCCCCC12CCCC1CCC2
InChIInChI=1S/C22H44OSi/c1-4-5-20-24(2,3)23-19-11-9-7-6-8-10-16-22-17-12-14-21(22)15-13-18-22/h21H,4-20H2,1-3H3
InChIKeyDHZDNABJAHQTFO-UHFFFAOYSA-N
MW352.68 g/mol
LogP7.71
Rot. Bonds13

About 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane

8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane (PubChem CID 70400848) has the molecular formula C22H44OSi and a molecular weight of 352.68 g/mol. Its IUPAC name is 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane.

Molecular Properties

Compound Name8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane
PubChem CID70400848
Molecular FormulaC22H44OSi
Molecular Weight352.68 g/mol
Exact Mass352.32
IUPAC Name8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane
SMILESCCCC[Si](C)(C)OCCCCCCCCC12CCCC1CCC2
InChIInChI=1S/C22H44OSi/c1-4-5-20-24(2,3)23-19-11-9-7-6-8-10-16-22-17-12-14-21(22)15-13-18-22/h21H,4-20H2,1-3H3
InChIKeyDHZDNABJAHQTFO-UHFFFAOYSA-N
XLogP7.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.68
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane?
The IUPAC name of 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane (CID 70400848) is 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane.
What is the SMILES notation for 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane?
The canonical SMILES for 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane is CCCC[Si](C)(C)OCCCCCCCCC12CCCC1CCC2.
What is the InChIKey of 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane?
The InChIKey is DHZDNABJAHQTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OSi/c1-4-5-20-24(2,3)23-19-11-9-7-6-8-10-16-22-17-12-14-21(22)15-13-18-22/h21H,4-20H2,1-3H3.
What are the key properties of 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane?
8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane has a molecular weight of 352.68 g/mol, XLogP of 7.71, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)octoxy-butyl-dimethylsilane is sourced from PubChem (CID 70400848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).