(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne

C13H20S — CID 166806536

IUPAC(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne
SMILESC#CC(C)CC/C=C(\CC=C)CSC
InChIInChI=1S/C13H20S/c1-5-8-13(11-14-4)10-7-9-12(3)6-2/h2,5,10,12H,1,7-9,11H2,3-4H3/b13-10+
InChIKeyJVQNTBIIAAZILR-JLHYYAGUSA-N
MW208.37 g/mol
LogP3.90
Rot. Bonds7

About (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne

(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne (PubChem CID 166806536) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne.

Molecular Properties

Compound Name(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne
PubChem CID166806536
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne
SMILESC#CC(C)CC/C=C(\CC=C)CSC
InChIInChI=1S/C13H20S/c1-5-8-13(11-14-4)10-7-9-12(3)6-2/h2,5,10,12H,1,7-9,11H2,3-4H3/b13-10+
InChIKeyJVQNTBIIAAZILR-JLHYYAGUSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne?
The IUPAC name of (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne (CID 166806536) is (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne.
What is the SMILES notation for (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne?
The canonical SMILES for (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne is C#CC(C)CC/C=C(\CC=C)CSC.
What is the InChIKey of (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne?
The InChIKey is JVQNTBIIAAZILR-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H20S/c1-5-8-13(11-14-4)10-7-9-12(3)6-2/h2,5,10,12H,1,7-9,11H2,3-4H3/b13-10+.
What are the key properties of (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne?
(4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne has a molecular weight of 208.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-methyl-4-(methylsulfanylmethyl)deca-1,4-dien-9-yne is sourced from PubChem (CID 166806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).