2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane

C23H40Si — CID 58388173

IUPAC2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane
SMILESCCCC[C@]1(C)C2=CCCC[C@]2(C#C[Si](C)(C)C)CC[C@H]1C(C)C
InChIInChI=1S/C23H40Si/c1-8-9-14-22(4)20(19(2)3)13-16-23(17-18-24(5,6)7)15-11-10-12-21(22)23/h12,19-20H,8-11,13-16H2,1-7H3/t20-,22-,23+/m0/s1
InChIKeyOZPTWIJNZXKBIZ-ACIOBRDBSA-N
MW344.66 g/mol
LogP7.23
Rot. Bonds4

About 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane

2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane (PubChem CID 58388173) has the molecular formula C23H40Si and a molecular weight of 344.66 g/mol. Its IUPAC name is 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane
PubChem CID58388173
Molecular FormulaC23H40Si
Molecular Weight344.66 g/mol
Exact Mass344.29
IUPAC Name2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane
SMILESCCCC[C@]1(C)C2=CCCC[C@]2(C#C[Si](C)(C)C)CC[C@H]1C(C)C
InChIInChI=1S/C23H40Si/c1-8-9-14-22(4)20(19(2)3)13-16-23(17-18-24(5,6)7)15-11-10-12-21(22)23/h12,19-20H,8-11,13-16H2,1-7H3/t20-,22-,23+/m0/s1
InChIKeyOZPTWIJNZXKBIZ-ACIOBRDBSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.66
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane (CID 58388173) is 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane is CCCC[C@]1(C)C2=CCCC[C@]2(C#C[Si](C)(C)C)CC[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
The InChIKey is OZPTWIJNZXKBIZ-ACIOBRDBSA-N. The full InChI is InChI=1S/C23H40Si/c1-8-9-14-22(4)20(19(2)3)13-16-23(17-18-24(5,6)7)15-11-10-12-21(22)23/h12,19-20H,8-11,13-16H2,1-7H3/t20-,22-,23+/m0/s1.
What are the key properties of 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane?
2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane has a molecular weight of 344.66 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aS)-1-butyl-1-methyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-4a-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 58388173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).