(5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene

C11H20OS — CID 20609696

IUPAC(5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene
SMILESC=C(C)CC/C=C(\C)COCSC
InChIInChI=1S/C11H20OS/c1-10(2)6-5-7-11(3)8-12-9-13-4/h7H,1,5-6,8-9H2,2-4H3/b11-7+
InChIKeyFUNCKQOKCGGNKT-YRNVUSSQSA-N
MW200.35 g/mol
LogP3.63
Rot. Bonds7

About (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene

(5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene (PubChem CID 20609696) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene.

Molecular Properties

Compound Name(5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene
PubChem CID20609696
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene
SMILESC=C(C)CC/C=C(\C)COCSC
InChIInChI=1S/C11H20OS/c1-10(2)6-5-7-11(3)8-12-9-13-4/h7H,1,5-6,8-9H2,2-4H3/b11-7+
InChIKeyFUNCKQOKCGGNKT-YRNVUSSQSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene?
The IUPAC name of (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene (CID 20609696) is (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene.
What is the SMILES notation for (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene?
The canonical SMILES for (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene is C=C(C)CC/C=C(\C)COCSC.
What is the InChIKey of (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene?
The InChIKey is FUNCKQOKCGGNKT-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2)6-5-7-11(3)8-12-9-13-4/h7H,1,5-6,8-9H2,2-4H3/b11-7+.
What are the key properties of (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene?
(5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene has a molecular weight of 200.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,6-dimethyl-7-(methylsulfanylmethoxy)hepta-1,5-diene is sourced from PubChem (CID 20609696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).