3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane

C21H34OS — CID 101244322

IUPAC3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane
SMILESCS/C=C/C=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H34OS/c1-18(12-9-7-6-8-10-17-23-5)13-11-14-19(2)15-16-20-21(3,4)22-20/h6,8,10,12,14,17,20H,7,9,11,13,15-16H2,1-5H3/b8-6+,17-10+,18-12+,19-14+
InChIKeyJICFXWFJGGWHNO-IUOFAUTFSA-N
MW334.57 g/mol
LogP6.83
Rot. Bonds11

About 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane

3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane (PubChem CID 101244322) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane
PubChem CID101244322
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane
SMILESCS/C=C/C=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H34OS/c1-18(12-9-7-6-8-10-17-23-5)13-11-14-19(2)15-16-20-21(3,4)22-20/h6,8,10,12,14,17,20H,7,9,11,13,15-16H2,1-5H3/b8-6+,17-10+,18-12+,19-14+
InChIKeyJICFXWFJGGWHNO-IUOFAUTFSA-N
XLogP6.83
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane with MolForge

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Related Compounds

2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane
CID 101117780
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576
3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
2,2-dimethyl-3-[(3Z)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
CID 102406914
(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
CID 135009471
(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
CID 155935115
(3S)-3-[(3E,7E,11E,15E)-12-ethyl-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
CID 102315854
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane (CID 101244322) is 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane is CS/C=C/C=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane?
The InChIKey is JICFXWFJGGWHNO-IUOFAUTFSA-N. The full InChI is InChI=1S/C21H34OS/c1-18(12-9-7-6-8-10-17-23-5)13-11-14-19(2)15-16-20-21(3,4)22-20/h6,8,10,12,14,17,20H,7,9,11,13,15-16H2,1-5H3/b8-6+,17-10+,18-12+,19-14+.
What are the key properties of 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane?
3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane has a molecular weight of 334.57 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,11E,13E)-3,7-dimethyl-14-methylsulfanyltetradeca-3,7,11,13-tetraenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 101244322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).