(2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene

C20H34S — CID 87575042

IUPAC(2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CSC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34S/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3/b19-13+,20-14+
InChIKeySLHQMOXKVRZRET-IWGRKNQJSA-N
MW306.56 g/mol
LogP7.11
Rot. Bonds10

About (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene

(2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene (PubChem CID 87575042) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene
PubChem CID87575042
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name(2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CSC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34S/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3/b19-13+,20-14+
InChIKeySLHQMOXKVRZRET-IWGRKNQJSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 57.11
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 (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene?
The IUPAC name of (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene (CID 87575042) is (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene.
What is the SMILES notation for (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene?
The canonical SMILES for (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene is CC(C)=CCC/C(C)=C/CSC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene?
The InChIKey is SLHQMOXKVRZRET-IWGRKNQJSA-N. The full InChI is InChI=1S/C20H34S/c1-17(2)9-7-11-19(5)13-15-21-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3/b19-13+,20-14+.
What are the key properties of (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene?
(2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene has a molecular weight of 306.56 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 87575042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).