3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane

C21H30OS — CID 5367552

IUPAC3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CSc1ccccc1)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H30OS/c1-17(13-14-20-21(3,4)22-20)9-8-10-18(2)15-16-23-19-11-6-5-7-12-19/h5-7,9,11-12,15,20H,8,10,13-14,16H2,1-4H3/b17-9+,18-15+
InChIKeyUZLZAAYPPROHJD-LMVCELQXSA-N
MW330.54 g/mol
LogP6.41
Rot. Bonds9

About 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane

3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 5367552) has the molecular formula C21H30OS and a molecular weight of 330.54 g/mol. Its IUPAC name is 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID5367552
Molecular FormulaC21H30OS
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CSc1ccccc1)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H30OS/c1-17(13-14-20-21(3,4)22-20)9-8-10-18(2)15-16-23-19-11-6-5-7-12-19/h5-7,9,11-12,15,20H,8,10,13-14,16H2,1-4H3/b17-9+,18-15+
InChIKeyUZLZAAYPPROHJD-LMVCELQXSA-N
XLogP6.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane (CID 5367552) is 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane is C/C(=C\CSc1ccccc1)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is UZLZAAYPPROHJD-LMVCELQXSA-N. The full InChI is InChI=1S/C21H30OS/c1-17(13-14-20-21(3,4)22-20)9-8-10-18(2)15-16-23-19-11-6-5-7-12-19/h5-7,9,11-12,15,20H,8,10,13-14,16H2,1-4H3/b17-9+,18-15+.
What are the key properties of 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane?
3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 330.54 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-3,7-dimethyl-9-phenylsulfanylnona-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 5367552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).