3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane

C28H48OS — CID 10502890

IUPAC3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(C)=CCC/C(C)=C/CCSCCC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-14,17-18,27H,8-12,15-16,19-22H2,1-7H3/b24-14+,25-18+,26-17+
InChIKeyFUEQTIAWBFDBLT-OOTSEOJJSA-N
MW432.76 g/mol
LogP9.21
Rot. Bonds16

About 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane

3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 10502890) has the molecular formula C28H48OS and a molecular weight of 432.76 g/mol. Its IUPAC name is 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID10502890
Molecular FormulaC28H48OS
Molecular Weight432.76 g/mol
Exact Mass432.34
IUPAC Name3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane
SMILESCC(C)=CCC/C(C)=C/CCSCCC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-14,17-18,27H,8-12,15-16,19-22H2,1-7H3/b24-14+,25-18+,26-17+
InChIKeyFUEQTIAWBFDBLT-OOTSEOJJSA-N
XLogP9.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.76
LogP ≤ 59.21
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane (CID 10502890) is 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane is CC(C)=CCC/C(C)=C/CCSCCC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is FUEQTIAWBFDBLT-OOTSEOJJSA-N. The full InChI is InChI=1S/C28H48OS/c1-23(2)13-10-15-25(4)18-12-22-30-21-9-8-14-24(3)16-11-17-26(5)19-20-27-28(6,7)29-27/h13-14,17-18,27H,8-12,15-16,19-22H2,1-7H3/b24-14+,25-18+,26-17+.
What are the key properties of 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 432.76 g/mol, XLogP of 9.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-11-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10502890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).