1,1-difluoro-3,3-dimethyltridec-1-en-4-one

C15H26F2O — CID 86100950

IUPAC1,1-difluoro-3,3-dimethyltridec-1-en-4-one
SMILESCCCCCCCCCC(=O)C(C)(C)C=C(F)F
InChIInChI=1S/C15H26F2O/c1-4-5-6-7-8-9-10-11-13(18)15(2,3)12-14(16)17/h12H,4-11H2,1-3H3
InChIKeyNTBXXPCIRLDLPT-UHFFFAOYSA-N
MW260.37 g/mol
LogP5.50
Rot. Bonds10

About 1,1-difluoro-3,3-dimethyltridec-1-en-4-one

1,1-difluoro-3,3-dimethyltridec-1-en-4-one (PubChem CID 86100950) has the molecular formula C15H26F2O and a molecular weight of 260.37 g/mol. Its IUPAC name is 1,1-difluoro-3,3-dimethyltridec-1-en-4-one.

Molecular Properties

Compound Name1,1-difluoro-3,3-dimethyltridec-1-en-4-one
PubChem CID86100950
Molecular FormulaC15H26F2O
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name1,1-difluoro-3,3-dimethyltridec-1-en-4-one
SMILESCCCCCCCCCC(=O)C(C)(C)C=C(F)F
InChIInChI=1S/C15H26F2O/c1-4-5-6-7-8-9-10-11-13(18)15(2,3)12-14(16)17/h12H,4-11H2,1-3H3
InChIKeyNTBXXPCIRLDLPT-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3,3-dimethyltridec-1-en-4-one?
The IUPAC name of 1,1-difluoro-3,3-dimethyltridec-1-en-4-one (CID 86100950) is 1,1-difluoro-3,3-dimethyltridec-1-en-4-one.
What is the SMILES notation for 1,1-difluoro-3,3-dimethyltridec-1-en-4-one?
The canonical SMILES for 1,1-difluoro-3,3-dimethyltridec-1-en-4-one is CCCCCCCCCC(=O)C(C)(C)C=C(F)F.
What is the InChIKey of 1,1-difluoro-3,3-dimethyltridec-1-en-4-one?
The InChIKey is NTBXXPCIRLDLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O/c1-4-5-6-7-8-9-10-11-13(18)15(2,3)12-14(16)17/h12H,4-11H2,1-3H3.
What are the key properties of 1,1-difluoro-3,3-dimethyltridec-1-en-4-one?
1,1-difluoro-3,3-dimethyltridec-1-en-4-one has a molecular weight of 260.37 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3,3-dimethyltridec-1-en-4-one is sourced from PubChem (CID 86100950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).