(3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile

C21H37NOSi — CID 57412515

IUPAC(3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile
SMILESC=CCC(C)(C)/C=C/C(C#N)(O[Si](C)(C)C)C(C)CCCC(=C)C
InChIInChI=1S/C21H37NOSi/c1-10-14-20(5,6)15-16-21(17-22,23-24(7,8)9)19(4)13-11-12-18(2)3/h10,15-16,19H,1-2,11-14H2,3-9H3/b16-15+
InChIKeyUSAYSLKTRSJGNI-FOCLMDBBSA-N
MW347.62 g/mol
LogP6.64
Rot. Bonds11

About (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile

(3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile (PubChem CID 57412515) has the molecular formula C21H37NOSi and a molecular weight of 347.62 g/mol. Its IUPAC name is (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile.

Molecular Properties

Compound Name(3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile
PubChem CID57412515
Molecular FormulaC21H37NOSi
Molecular Weight347.62 g/mol
Exact Mass347.26
IUPAC Name(3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile
SMILESC=CCC(C)(C)/C=C/C(C#N)(O[Si](C)(C)C)C(C)CCCC(=C)C
InChIInChI=1S/C21H37NOSi/c1-10-14-20(5,6)15-16-21(17-22,23-24(7,8)9)19(4)13-11-12-18(2)3/h10,15-16,19H,1-2,11-14H2,3-9H3/b16-15+
InChIKeyUSAYSLKTRSJGNI-FOCLMDBBSA-N
XLogP6.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.62
LogP ≤ 56.64
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 (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile?
The IUPAC name of (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile (CID 57412515) is (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile.
What is the SMILES notation for (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile?
The canonical SMILES for (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile is C=CCC(C)(C)/C=C/C(C#N)(O[Si](C)(C)C)C(C)CCCC(=C)C.
What is the InChIKey of (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile?
The InChIKey is USAYSLKTRSJGNI-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H37NOSi/c1-10-14-20(5,6)15-16-21(17-22,23-24(7,8)9)19(4)13-11-12-18(2)3/h10,15-16,19H,1-2,11-14H2,3-9H3/b16-15+.
What are the key properties of (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile?
(3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile has a molecular weight of 347.62 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5-dimethyl-2-(6-methylhept-6-en-2-yl)-2-trimethylsilyloxyocta-3,7-dienenitrile is sourced from PubChem (CID 57412515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).