9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one

C16H28F4O2 — CID 100989027

IUPAC9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one
SMILESCCCCCCC(=O)C(F)(F)C(O)(CCCCCC)C(F)F
InChIInChI=1S/C16H28F4O2/c1-3-5-7-9-11-13(21)16(19,20)15(22,14(17)18)12-10-8-6-4-2/h14,22H,3-12H2,1-2H3
InChIKeyQWKSCAJVEYSAQV-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.13
Rot. Bonds13

About 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one

9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one (PubChem CID 100989027) has the molecular formula C16H28F4O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one.

Molecular Properties

Compound Name9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one
PubChem CID100989027
Molecular FormulaC16H28F4O2
Molecular Weight328.39 g/mol
Exact Mass328.20
IUPAC Name9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one
SMILESCCCCCCC(=O)C(F)(F)C(O)(CCCCCC)C(F)F
InChIInChI=1S/C16H28F4O2/c1-3-5-7-9-11-13(21)16(19,20)15(22,14(17)18)12-10-8-6-4-2/h14,22H,3-12H2,1-2H3
InChIKeyQWKSCAJVEYSAQV-UHFFFAOYSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one?
The IUPAC name of 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one (CID 100989027) is 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one.
What is the SMILES notation for 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one?
The canonical SMILES for 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one is CCCCCCC(=O)C(F)(F)C(O)(CCCCCC)C(F)F.
What is the InChIKey of 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one?
The InChIKey is QWKSCAJVEYSAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F4O2/c1-3-5-7-9-11-13(21)16(19,20)15(22,14(17)18)12-10-8-6-4-2/h14,22H,3-12H2,1-2H3.
What are the key properties of 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one?
9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one has a molecular weight of 328.39 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-8,8-difluoro-9-hydroxypentadecan-7-one is sourced from PubChem (CID 100989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).