(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene

C13H24OS — CID 174305397

IUPAC(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene
SMILESCC/C(=C\C(SCC(C)C)=C(C)C)OC
InChIInChI=1S/C13H24OS/c1-7-12(14-6)8-13(11(4)5)15-9-10(2)3/h8,10H,7,9H2,1-6H3/b12-8+
InChIKeyQEQIGHILXCHXGA-XYOKQWHBSA-N
MW228.40 g/mol
LogP4.61
Rot. Bonds6

About (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene

(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene (PubChem CID 174305397) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene.

Molecular Properties

Compound Name(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene
PubChem CID174305397
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene
SMILESCC/C(=C\C(SCC(C)C)=C(C)C)OC
InChIInChI=1S/C13H24OS/c1-7-12(14-6)8-13(11(4)5)15-9-10(2)3/h8,10H,7,9H2,1-6H3/b12-8+
InChIKeyQEQIGHILXCHXGA-XYOKQWHBSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene?
The IUPAC name of (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene (CID 174305397) is (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene.
What is the SMILES notation for (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene?
The canonical SMILES for (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene is CC/C(=C\C(SCC(C)C)=C(C)C)OC.
What is the InChIKey of (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene?
The InChIKey is QEQIGHILXCHXGA-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H24OS/c1-7-12(14-6)8-13(11(4)5)15-9-10(2)3/h8,10H,7,9H2,1-6H3/b12-8+.
What are the key properties of (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene?
(4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene has a molecular weight of 228.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methoxy-2-methyl-3-(2-methylpropylsulfanyl)hepta-2,4-diene is sourced from PubChem (CID 174305397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).