3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one

C14H21F3OS — CID 14632250

IUPAC3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCC(C)=CCC/C(C)=C/CCSCC(=O)C(F)(F)F
InChIInChI=1S/C14H21F3OS/c1-11(2)6-4-7-12(3)8-5-9-19-10-13(18)14(15,16)17/h6,8H,4-5,7,9-10H2,1-3H3/b12-8+
InChIKeyAUGRLLDMSFTFTC-XYOKQWHBSA-N
MW294.38 g/mol
LogP4.93
Rot. Bonds8

About 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one

3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 14632250) has the molecular formula C14H21F3OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID14632250
Molecular FormulaC14H21F3OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one
SMILESCC(C)=CCC/C(C)=C/CCSCC(=O)C(F)(F)F
InChIInChI=1S/C14H21F3OS/c1-11(2)6-4-7-12(3)8-5-9-19-10-13(18)14(15,16)17/h6,8H,4-5,7,9-10H2,1-3H3/b12-8+
InChIKeyAUGRLLDMSFTFTC-XYOKQWHBSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one (CID 14632250) is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one is CC(C)=CCC/C(C)=C/CCSCC(=O)C(F)(F)F.
What is the InChIKey of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is AUGRLLDMSFTFTC-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H21F3OS/c1-11(2)6-4-7-12(3)8-5-9-19-10-13(18)14(15,16)17/h6,8H,4-5,7,9-10H2,1-3H3/b12-8+.
What are the key properties of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one?
3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 294.38 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 14632250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).