2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile

C18H33NOSi — CID 59735462

IUPAC2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile
SMILESCC(C)[Si](OCC1=CCCC(CC#N)C1)(C(C)C)C(C)C
InChIInChI=1S/C18H33NOSi/c1-14(2)21(15(3)4,16(5)6)20-13-18-9-7-8-17(12-18)10-11-19/h9,14-17H,7-8,10,12-13H2,1-6H3
InChIKeyZKQLVMVSNZZSCH-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.82
Rot. Bonds7

About 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile

2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile (PubChem CID 59735462) has the molecular formula C18H33NOSi and a molecular weight of 307.55 g/mol. Its IUPAC name is 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile
PubChem CID59735462
Molecular FormulaC18H33NOSi
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile
SMILESCC(C)[Si](OCC1=CCCC(CC#N)C1)(C(C)C)C(C)C
InChIInChI=1S/C18H33NOSi/c1-14(2)21(15(3)4,16(5)6)20-13-18-9-7-8-17(12-18)10-11-19/h9,14-17H,7-8,10,12-13H2,1-6H3
InChIKeyZKQLVMVSNZZSCH-UHFFFAOYSA-N
XLogP5.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile (CID 59735462) is 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile is CC(C)[Si](OCC1=CCCC(CC#N)C1)(C(C)C)C(C)C.
What is the InChIKey of 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile?
The InChIKey is ZKQLVMVSNZZSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NOSi/c1-14(2)21(15(3)4,16(5)6)20-13-18-9-7-8-17(12-18)10-11-19/h9,14-17H,7-8,10,12-13H2,1-6H3.
What are the key properties of 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile?
2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile has a molecular weight of 307.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tri(propan-2-yl)silyloxymethyl]cyclohex-3-en-1-yl]acetonitrile is sourced from PubChem (CID 59735462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).