(2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene

C19H34S — CID 89400202

IUPAC(2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCCCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H34S/c1-6-7-15-20-16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+
InChIKeySEZDZHSVEZSNQV-IJNKXORISA-N
MW294.55 g/mol
LogP6.94
Rot. Bonds11

About (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene

(2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene (PubChem CID 89400202) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene
PubChem CID89400202
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name(2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene
SMILESCCCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H34S/c1-6-7-15-20-16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+
InChIKeySEZDZHSVEZSNQV-IJNKXORISA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.94
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'}

Analyze (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene (CID 89400202) is (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene is CCCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene?
The InChIKey is SEZDZHSVEZSNQV-IJNKXORISA-N. The full InChI is InChI=1S/C19H34S/c1-6-7-15-20-16-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14H,6-9,11,13,15-16H2,1-5H3/b18-12+,19-14+.
What are the key properties of (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene?
(2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene has a molecular weight of 294.55 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-butylsulfanyl-3,7,11-trimethyldodeca-2,6,10-triene is sourced from PubChem (CID 89400202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).