2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate

C19H32O2S — CID 71498386

IUPAC2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-22-15-13-21-19(5)20/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+
InChIKeyPNNVLERBFBPMAV-VZRGJMDUSA-N
MW324.53 g/mol
LogP5.70
Rot. Bonds11

About 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate (PubChem CID 71498386) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate
PubChem CID71498386
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H32O2S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-22-15-13-21-19(5)20/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+
InChIKeyPNNVLERBFBPMAV-VZRGJMDUSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate 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 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate (CID 71498386) is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate is CC(=O)OCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate?
The InChIKey is PNNVLERBFBPMAV-VZRGJMDUSA-N. The full InChI is InChI=1S/C19H32O2S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-22-15-13-21-19(5)20/h8,10,12H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate?
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate has a molecular weight of 324.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate is sourced from PubChem (CID 71498386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).