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

C24H40OS — CID 149184814

IUPACO-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
SMILESCCCC(=S)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H40OS/c1-7-11-24(26)25-19-18-23(6)17-10-16-22(5)15-9-14-21(4)13-8-12-20(2)3/h12,14,16,18H,7-11,13,15,17,19H2,1-6H3/b21-14+,22-16+,23-18+
InChIKeyXBRAJBXTZOPXHW-INVBOZNNSA-N
MW376.65 g/mol
LogP8.28
Rot. Bonds13

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

O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate (PubChem CID 149184814) has the molecular formula C24H40OS and a molecular weight of 376.65 g/mol. Its IUPAC name is O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate.

Molecular Properties

Compound NameO-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
PubChem CID149184814
Molecular FormulaC24H40OS
Molecular Weight376.65 g/mol
Exact Mass376.28
IUPAC NameO-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
SMILESCCCC(=S)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H40OS/c1-7-11-24(26)25-19-18-23(6)17-10-16-22(5)15-9-14-21(4)13-8-12-20(2)3/h12,14,16,18H,7-11,13,15,17,19H2,1-6H3/b21-14+,22-16+,23-18+
InChIKeyXBRAJBXTZOPXHW-INVBOZNNSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.65
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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] butanethioate 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] hexanethioate
CID 146803287
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
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
2,6-dimethyl-10-methylidenetrideca-2,6-diene
CID 141408483
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389

Frequently Asked Questions

What is the IUPAC name of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate?
The IUPAC name of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate (CID 149184814) is O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate.
What is the SMILES notation for O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate?
The canonical SMILES for O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate is CCCC(=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] butanethioate?
The InChIKey is XBRAJBXTZOPXHW-INVBOZNNSA-N. The full InChI is InChI=1S/C24H40OS/c1-7-11-24(26)25-19-18-23(6)17-10-16-22(5)15-9-14-21(4)13-8-12-20(2)3/h12,14,16,18H,7-11,13,15,17,19H2,1-6H3/b21-14+,22-16+,23-18+.
What are the key properties of O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate?
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate has a molecular weight of 376.65 g/mol, XLogP of 8.28, 13 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] butanethioate is sourced from PubChem (CID 149184814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).