2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial

C20H28O4S — CID 142689055

IUPAC2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial
SMILESCC(C=O)=CCCC(C)=CCC(C=C(C)CCC=C(C)C=O)=S(=O)=O
InChIInChI=1S/C20H28O4S/c1-16(7-5-9-18(3)14-21)11-12-20(25(23)24)13-17(2)8-6-10-19(4)15-22/h9-11,13-15H,5-8,12H2,1-4H3
InChIKeyJWCVJUPLNWEBAS-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.17
Rot. Bonds11

About 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial

2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial (PubChem CID 142689055) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial.

Molecular Properties

Compound Name2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial
PubChem CID142689055
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial
SMILESCC(C=O)=CCCC(C)=CCC(C=C(C)CCC=C(C)C=O)=S(=O)=O
InChIInChI=1S/C20H28O4S/c1-16(7-5-9-18(3)14-21)11-12-20(25(23)24)13-17(2)8-6-10-19(4)15-22/h9-11,13-15H,5-8,12H2,1-4H3
InChIKeyJWCVJUPLNWEBAS-UHFFFAOYSA-N
XLogP4.17
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
(2E,6E)-2,6-dimethylocta-2,6-dienal
CID 19035325
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
(2Z,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
CID 118976608
(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate
CID 58019199
2,6,10-trimethyldodeca-2,6,11-trienal
CID 57254613
2-methyl-6-methylideneocta-2,7-dienal
CID 57156590
(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenal
CID 175857792
3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid
CID 85417904
4,8-dimethylnona-3,7-dienoic acid;(2E)-3,7-dimethylocta-2,6-dienoic acid
CID 160780461
4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
CID 11747343

Frequently Asked Questions

What is the IUPAC name of 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial?
The IUPAC name of 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial (CID 142689055) is 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial.
What is the SMILES notation for 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial?
The canonical SMILES for 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial is CC(C=O)=CCCC(C)=CCC(C=C(C)CCC=C(C)C=O)=S(=O)=O.
What is the InChIKey of 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial?
The InChIKey is JWCVJUPLNWEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S/c1-16(7-5-9-18(3)14-21)11-12-20(25(23)24)13-17(2)8-6-10-19(4)15-22/h9-11,13-15H,5-8,12H2,1-4H3.
What are the key properties of 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial?
2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial has a molecular weight of 364.51 g/mol, XLogP of 4.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial is sourced from PubChem (CID 142689055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).