O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate

C26H44OS — CID 146803287

IUPACO-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
SMILESCCCCCC(=S)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H44OS/c1-7-8-9-19-26(28)27-21-20-25(6)18-12-17-24(5)16-11-15-23(4)14-10-13-22(2)3/h13,15,17,20H,7-12,14,16,18-19,21H2,1-6H3/b23-15+,24-17+,25-20+
InChIKeyRYIQUCKHVYSUKR-GNAHMUSISA-N
MW404.70 g/mol
LogP9.06
Rot. Bonds15

About O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate

O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate (PubChem CID 146803287) has the molecular formula C26H44OS and a molecular weight of 404.70 g/mol. Its IUPAC name is O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate.

Molecular Properties

Compound NameO-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
PubChem CID146803287
Molecular FormulaC26H44OS
Molecular Weight404.70 g/mol
Exact Mass404.31
IUPAC NameO-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
SMILESCCCCCC(=S)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H44OS/c1-7-8-9-19-26(28)27-21-20-25(6)18-12-17-24(5)16-11-15-23(4)14-10-13-22(2)3/h13,15,17,20H,7-12,14,16,18-19,21H2,1-6H3/b23-15+,24-17+,25-20+
InChIKeyRYIQUCKHVYSUKR-GNAHMUSISA-N
XLogP9.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate with MolForge

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

Launch Full Analysis

Related Compounds

O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
CID 149184814
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] propanethioate
CID 147404426
O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate
CID 147748986
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
2,6-dimethyltetradeca-2,6-diene
CID 57189781
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068

Frequently Asked Questions

What is the IUPAC name of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate?
The IUPAC name of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate (CID 146803287) is O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate.
What is the SMILES notation for O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate?
The canonical SMILES for O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate is CCCCCC(=S)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate?
The InChIKey is RYIQUCKHVYSUKR-GNAHMUSISA-N. The full InChI is InChI=1S/C26H44OS/c1-7-8-9-19-26(28)27-21-20-25(6)18-12-17-24(5)16-11-15-23(4)14-10-13-22(2)3/h13,15,17,20H,7-12,14,16,18-19,21H2,1-6H3/b23-15+,24-17+,25-20+.
What are the key properties of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate?
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate has a molecular weight of 404.70 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate is sourced from PubChem (CID 146803287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).