(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene

C16H26S — CID 134895802

IUPAC(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene
SMILESC=CCC/C(C)=C/CSC/C=C(\C)CCC=C
InChIInChI=1S/C16H26S/c1-5-7-9-15(3)11-13-17-14-12-16(4)10-8-6-2/h5-6,11-12H,1-2,7-10,13-14H2,3-4H3/b15-11+,16-12+
InChIKeyROAGEQZLFUJSNM-JOBJLJCHSA-N
MW250.45 g/mol
LogP5.54
Rot. Bonds10

About (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene

(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene (PubChem CID 134895802) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene
PubChem CID134895802
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene
SMILESC=CCC/C(C)=C/CSC/C=C(\C)CCC=C
InChIInChI=1S/C16H26S/c1-5-7-9-15(3)11-13-17-14-12-16(4)10-8-6-2/h5-6,11-12H,1-2,7-10,13-14H2,3-4H3/b15-11+,16-12+
InChIKeyROAGEQZLFUJSNM-JOBJLJCHSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene?
The IUPAC name of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene (CID 134895802) is (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene.
What is the SMILES notation for (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene?
The canonical SMILES for (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene is C=CCC/C(C)=C/CSC/C=C(\C)CCC=C.
What is the InChIKey of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene?
The InChIKey is ROAGEQZLFUJSNM-JOBJLJCHSA-N. The full InChI is InChI=1S/C16H26S/c1-5-7-9-15(3)11-13-17-14-12-16(4)10-8-6-2/h5-6,11-12H,1-2,7-10,13-14H2,3-4H3/b15-11+,16-12+.
What are the key properties of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene?
(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene has a molecular weight of 250.45 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfanylhepta-1,5-diene is sourced from PubChem (CID 134895802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).