methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate

C31H44O3SeSi — CID 10578977

IUPACmethyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate
SMILESCOC(=O)/C(=C/CC/C(C)=C/CCC#C[Si](C)(C)C)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C31H44O3SeSi/c1-26(16-9-8-12-25-36(4,5)6)17-13-20-28(31(33)34-3)21-14-18-27(2)19-15-24-30(32)35-29-22-10-7-11-23-29/h7,10-11,16,18,20,22-23H,8-9,13-15,17,19,21,24H2,1-6H3/b26-16+,27-18+,28-20+
InChIKeyFRJNZZZJHWKGAO-AYLKDXQSSA-N
MW571.74 g/mol
LogP6.93
Rot. Bonds15

About methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate

methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate (PubChem CID 10578977) has the molecular formula C31H44O3SeSi and a molecular weight of 571.74 g/mol. Its IUPAC name is methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate.

Molecular Properties

Compound Namemethyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate
PubChem CID10578977
Molecular FormulaC31H44O3SeSi
Molecular Weight571.74 g/mol
Exact Mass572.22
IUPAC Namemethyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate
SMILESCOC(=O)/C(=C/CC/C(C)=C/CCC#C[Si](C)(C)C)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C31H44O3SeSi/c1-26(16-9-8-12-25-36(4,5)6)17-13-20-28(31(33)34-3)21-14-18-27(2)19-15-24-30(32)35-29-22-10-7-11-23-29/h7,10-11,16,18,20,22-23H,8-9,13-15,17,19,21,24H2,1-6H3/b26-16+,27-18+,28-20+
InChIKeyFRJNZZZJHWKGAO-AYLKDXQSSA-N
XLogP6.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate 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

Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate
CID 10578259
Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
CID 10863194
methyl (E)-4-methyl-9-trimethylsilylnon-4-en-8-ynoate
CID 88784591
trimethyl(6,10,14-trimethylpentadeca-5,9,13-trien-1-ynyl)silane
CID 73095183
trimethyl(4-phenylselanylbut-1-ynyl)silane
CID 102373937
methyl (E)-9-(2-methoxyphenyl)-6-methyl-2-oxonon-6-enoate
CID 46909592
(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
CID 57349793
methyl 2-[2-(N-methylanilino)ethyl]hex-2-enoate
CID 141403341
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
2,6-dimethyl-8-phenylselanylocta-2,6-dien-1-ol
CID 71412008
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
CID 10597707

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate?
The IUPAC name of methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate (CID 10578977) is methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate.
What is the SMILES notation for methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate?
The canonical SMILES for methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate is COC(=O)/C(=C/CC/C(C)=C/CCC#C[Si](C)(C)C)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1.
What is the InChIKey of methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate?
The InChIKey is FRJNZZZJHWKGAO-AYLKDXQSSA-N. The full InChI is InChI=1S/C31H44O3SeSi/c1-26(16-9-8-12-25-36(4,5)6)17-13-20-28(31(33)34-3)21-14-18-27(2)19-15-24-30(32)35-29-22-10-7-11-23-29/h7,10-11,16,18,20,22-23H,8-9,13-15,17,19,21,24H2,1-6H3/b26-16+,27-18+,28-20+.
What are the key properties of methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate?
methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate has a molecular weight of 571.74 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate is sourced from PubChem (CID 10578977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).