Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate

C24H30O3Se — CID 10863194

IUPACSe-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
SMILESC/C(=C\CCC1=CCOC1=O)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C24H30O3Se/c1-19(11-7-13-21-17-18-27-24(21)26)9-6-10-20(2)12-8-16-23(25)28-22-14-4-3-5-15-22/h3-5,10-11,14-15,17H,6-9,12-13,16,18H2,1-2H3/b19-11+,20-10+
InChIKeySIUHSOLITXLWQT-CWGBCDKESA-N
MW445.46 g/mol
LogP4.65
Rot. Bonds12

About Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate

Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate (PubChem CID 10863194) has the molecular formula C24H30O3Se and a molecular weight of 445.46 g/mol. Its IUPAC name is Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate.

Molecular Properties

Compound NameSe-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
PubChem CID10863194
Molecular FormulaC24H30O3Se
Molecular Weight445.46 g/mol
Exact Mass446.14
IUPAC NameSe-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
SMILESC/C(=C\CCC1=CCOC1=O)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C24H30O3Se/c1-19(11-7-13-21-17-18-27-24(21)26)9-6-10-20(2)12-8-16-23(25)28-22-14-4-3-5-15-22/h3-5,10-11,14-15,17H,6-9,12-13,16,18H2,1-2H3/b19-11+,20-10+
InChIKeySIUHSOLITXLWQT-CWGBCDKESA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate
CID 10578259
methyl (2E,6E)-6-methyl-2-[(E)-4-methyl-8-oxo-8-phenylselanyloct-3-enyl]-11-trimethylsilylundeca-2,6-dien-10-ynoate
CID 10578977
4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one
CID 25215299
2,6-dimethyl-8-phenylselanylocta-2,6-dien-1-ol
CID 71412008
(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
CID 163107949
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
4-methyl-7-phenylhept-4-en-1-ol
CID 71353866
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate
CID 14616954
(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
CID 25158445
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
Se-phenyl 3-pyrrol-1-ylpropaneselenoate
CID 11185014

Frequently Asked Questions

What is the IUPAC name of Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate?
The IUPAC name of Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate (CID 10863194) is Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate.
What is the SMILES notation for Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate?
The canonical SMILES for Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate is C/C(=C\CCC1=CCOC1=O)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1.
What is the InChIKey of Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate?
The InChIKey is SIUHSOLITXLWQT-CWGBCDKESA-N. The full InChI is InChI=1S/C24H30O3Se/c1-19(11-7-13-21-17-18-27-24(21)26)9-6-10-20(2)12-8-16-23(25)28-22-14-4-3-5-15-22/h3-5,10-11,14-15,17H,6-9,12-13,16,18H2,1-2H3/b19-11+,20-10+.
What are the key properties of Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate?
Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate has a molecular weight of 445.46 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate is sourced from PubChem (CID 10863194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).