2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane

C26H42OS — CID 101244323

IUPAC2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane
SMILESCS/C=C/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C26H42OS/c1-22(14-9-7-8-12-21-28-6)15-10-11-16-23(2)17-13-18-24(3)19-20-25-26(4,5)27-25/h7-8,12,15-16,18,21,25H,9-11,13-14,17,19-20H2,1-6H3/b8-7+,21-12+,22-15+,23-16+,24-18+
InChIKeyLOHIVYZBJLSKDE-CEEOONNLSA-N
MW402.69 g/mol
LogP8.56
Rot. Bonds14

About 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane (PubChem CID 101244323) has the molecular formula C26H42OS and a molecular weight of 402.69 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane
PubChem CID101244323
Molecular FormulaC26H42OS
Molecular Weight402.69 g/mol
Exact Mass402.30
IUPAC Name2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane
SMILESCS/C=C/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C26H42OS/c1-22(14-9-7-8-12-21-28-6)15-10-11-16-23(2)17-13-18-24(3)19-20-25-26(4,5)27-25/h7-8,12,15-16,18,21,25H,9-11,13-14,17,19-20H2,1-6H3/b8-7+,21-12+,22-15+,23-16+,24-18+
InChIKeyLOHIVYZBJLSKDE-CEEOONNLSA-N
XLogP8.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 58.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane (CID 101244323) is 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane is CS/C=C/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
The InChIKey is LOHIVYZBJLSKDE-CEEOONNLSA-N. The full InChI is InChI=1S/C26H42OS/c1-22(14-9-7-8-12-21-28-6)15-10-11-16-23(2)17-13-18-24(3)19-20-25-26(4,5)27-25/h7-8,12,15-16,18,21,25H,9-11,13-14,17,19-20H2,1-6H3/b8-7+,21-12+,22-15+,23-16+,24-18+.
What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane has a molecular weight of 402.69 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3E,7E,11E,15E,17E)-3,7,12-trimethyl-18-methylsulfanyloctadeca-3,7,11,15,17-pentaenyl]oxirane is sourced from PubChem (CID 101244323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).