[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

C29H58O2Si — CID 174058627

IUPAC[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESCOC(C)(C)CCCCCCCCCCCCCCC1=C(C)C(O[SiH](C)C)CCC1(C)C
InChIInChI=1S/C29H58O2Si/c1-25-26(28(2,3)24-22-27(25)31-32(7)8)21-19-17-15-13-11-9-10-12-14-16-18-20-23-29(4,5)30-6/h27,32H,9-24H2,1-8H3
InChIKeyKFDKKKVITHMQAT-UHFFFAOYSA-N
MW466.87 g/mol
LogP9.38
Rot. Bonds18

About [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 174058627) has the molecular formula C29H58O2Si and a molecular weight of 466.87 g/mol. Its IUPAC name is [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Name[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
PubChem CID174058627
Molecular FormulaC29H58O2Si
Molecular Weight466.87 g/mol
Exact Mass466.42
IUPAC Name[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESCOC(C)(C)CCCCCCCCCCCCCCC1=C(C)C(O[SiH](C)C)CCC1(C)C
InChIInChI=1S/C29H58O2Si/c1-25-26(28(2,3)24-22-27(25)31-32(7)8)21-19-17-15-13-11-9-10-12-14-16-18-20-23-29(4,5)30-6/h27,32H,9-24H2,1-8H3
InChIKeyKFDKKKVITHMQAT-UHFFFAOYSA-N
XLogP9.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (CID 174058627) is [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is COC(C)(C)CCCCCCCCCCCCCCC1=C(C)C(O[SiH](C)C)CCC1(C)C.
What is the InChIKey of [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is KFDKKKVITHMQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2Si/c1-25-26(28(2,3)24-22-27(25)31-32(7)8)21-19-17-15-13-11-9-10-12-14-16-18-20-23-29(4,5)30-6/h27,32H,9-24H2,1-8H3.
What are the key properties of [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?
[3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 466.87 g/mol, XLogP of 9.38, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(15-methoxy-15-methylhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 174058627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).