3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane

C26H42OS2 — CID 101117784

IUPAC3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C1SCCCS1
InChIInChI=1S/C26H42OS2/c1-21(13-8-14-23(3)17-18-24-26(4,5)27-24)11-6-7-12-22(2)15-9-16-25-28-19-10-20-29-25/h11-12,14,16,24H,6-10,13,15,17-20H2,1-5H3/b21-11+,22-12+,23-14+
InChIKeyRZTAEDVSWDTYRW-NMDMJPEFSA-N
MW434.76 g/mol
LogP8.84
Rot. Bonds12

About 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane

3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane (PubChem CID 101117784) has the molecular formula C26H42OS2 and a molecular weight of 434.76 g/mol. Its IUPAC name is 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
PubChem CID101117784
Molecular FormulaC26H42OS2
Molecular Weight434.76 g/mol
Exact Mass434.27
IUPAC Name3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C1SCCCS1
InChIInChI=1S/C26H42OS2/c1-21(13-8-14-23(3)17-18-24-26(4,5)27-24)11-6-7-12-22(2)15-9-16-25-28-19-10-20-29-25/h11-12,14,16,24H,6-10,13,15,17-20H2,1-5H3/b21-11+,22-12+,23-14+
InChIKeyRZTAEDVSWDTYRW-NMDMJPEFSA-N
XLogP8.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 58.84
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane 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 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane (CID 101117784) is 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane is C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C1SCCCS1.
What is the InChIKey of 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?
The InChIKey is RZTAEDVSWDTYRW-NMDMJPEFSA-N. The full InChI is InChI=1S/C26H42OS2/c1-21(13-8-14-23(3)17-18-24-26(4,5)27-24)11-6-7-12-22(2)15-9-16-25-28-19-10-20-29-25/h11-12,14,16,24H,6-10,13,15,17-20H2,1-5H3/b21-11+,22-12+,23-14+.
What are the key properties of 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?
3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane has a molecular weight of 434.76 g/mol, XLogP of 8.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,11E)-15-(1,3-dithian-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 101117784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).