(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene

C16H26OS — CID 134995242

IUPAC(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene
SMILESC=CCC/C(C)=C/CS(=O)C/C=C(\C)CCC=C
InChIInChI=1S/C16H26OS/c1-5-7-9-15(3)11-13-18(17)14-12-16(4)10-8-6-2/h5-6,11-12H,1-2,7-10,13-14H2,3-4H3/b15-11+,16-12+
InChIKeyPGEXHCSQESJOER-JOBJLJCHSA-N
MW266.45 g/mol
LogP4.56
Rot. Bonds10

About (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene

(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene (PubChem CID 134995242) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene
PubChem CID134995242
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene
SMILESC=CCC/C(C)=C/CS(=O)C/C=C(\C)CCC=C
InChIInChI=1S/C16H26OS/c1-5-7-9-15(3)11-13-18(17)14-12-16(4)10-8-6-2/h5-6,11-12H,1-2,7-10,13-14H2,3-4H3/b15-11+,16-12+
InChIKeyPGEXHCSQESJOER-JOBJLJCHSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene
CID 71498424
Geranyl sulfone
CID 10131962
(E)-1-methylsulfinyloct-3-ene
CID 14024908
Farnesyl thioether
CID 53929832
Farnesyl sulfone
CID 53959402
1-(3,7-Dimethylocta-2,6-dienylsulfonyl)-3,7-dimethylocta-2,6-diene
CID 54194387
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
(2E,2'E)-1,1'-Thiobis(3,7-dimethyl-2,6-octadiene)
CID 87575042
6-Tert-butylsulfinylhex-1-ene
CID 12385586
(E)-1-methylsulfinyl-hept-3-ene
CID 14024906
(E)-1-methylsulfinylhept-2-ene
CID 14024910
3-(4,8,12,16-Tetramethylheptadeca-3,7,11,15-tetraenyl)thiophene 1-oxide
CID 76048166

Frequently Asked Questions

What is the IUPAC name of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene?
The IUPAC name of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene (CID 134995242) is (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene.
What is the SMILES notation for (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene?
The canonical SMILES for (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene is C=CCC/C(C)=C/CS(=O)C/C=C(\C)CCC=C.
What is the InChIKey of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene?
The InChIKey is PGEXHCSQESJOER-JOBJLJCHSA-N. The full InChI is InChI=1S/C16H26OS/c1-5-7-9-15(3)11-13-18(17)14-12-16(4)10-8-6-2/h5-6,11-12H,1-2,7-10,13-14H2,3-4H3/b15-11+,16-12+.
What are the key properties of (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene?
(5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene has a molecular weight of 266.45 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-methyl-7-[(2E)-3-methylhepta-2,6-dienyl]sulfinylhepta-1,5-diene is sourced from PubChem (CID 134995242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).