[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane

C21H36Si — CID 158607350

IUPAC[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane
SMILESCC/C(=C\[Si](C)(C)C)c1cccc(CCCCC(C)(C)C)c1
InChIInChI=1S/C21H36Si/c1-8-19(17-22(5,6)7)20-14-11-13-18(16-20)12-9-10-15-21(2,3)4/h11,13-14,16-17H,8-10,12,15H2,1-7H3/b19-17+
InChIKeyDITVCHQQTJPCTH-HTXNQAPBSA-N
MW316.61 g/mol
LogP7.12
Rot. Bonds7

About [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane

[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane (PubChem CID 158607350) has the molecular formula C21H36Si and a molecular weight of 316.61 g/mol. Its IUPAC name is [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane
PubChem CID158607350
Molecular FormulaC21H36Si
Molecular Weight316.61 g/mol
Exact Mass316.26
IUPAC Name[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane
SMILESCC/C(=C\[Si](C)(C)C)c1cccc(CCCCC(C)(C)C)c1
InChIInChI=1S/C21H36Si/c1-8-19(17-22(5,6)7)20-14-11-13-18(16-20)12-9-10-15-21(2,3)4/h11,13-14,16-17H,8-10,12,15H2,1-7H3/b19-17+
InChIKeyDITVCHQQTJPCTH-HTXNQAPBSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.61
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane
CID 160995452
trans-(1R,3S,5Z)-5-[(E)-3-[3-(5-hydroxy-5-methylhexyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 118101162
trans-(1R,3S,5Z)-5-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]pent-2-enylidene]-4-methylidenecyclohexane-1,3-diol
CID 91799374
27,27-dimethyloctacosylbenzene
CID 140589361
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
3-octadec-7-enylbenzoic acid
CID 142668812
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[3-[7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptyl]phenyl]pent-2-enylidene]cyclohexane-1,3-diol
CID 122552431
acetyl 3-octylbenzoate
CID 57291540
1-iodo-3-octylbenzene
CID 134966058

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane?
The IUPAC name of [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane (CID 158607350) is [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane.
What is the SMILES notation for [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane?
The canonical SMILES for [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane is CC/C(=C\[Si](C)(C)C)c1cccc(CCCCC(C)(C)C)c1.
What is the InChIKey of [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane?
The InChIKey is DITVCHQQTJPCTH-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H36Si/c1-8-19(17-22(5,6)7)20-14-11-13-18(16-20)12-9-10-15-21(2,3)4/h11,13-14,16-17H,8-10,12,15H2,1-7H3/b19-17+.
What are the key properties of [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane?
[(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane has a molecular weight of 316.61 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-(5,5-dimethylhexyl)phenyl]but-1-enyl]-trimethylsilane is sourced from PubChem (CID 158607350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).