benzyl 8,8-difluoro-2-oxononanoate

C16H20F2O3 — CID 134392727

IUPACbenzyl 8,8-difluoro-2-oxononanoate
SMILESCC(F)(F)CCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20F2O3/c1-16(17,18)11-7-3-6-10-14(19)15(20)21-12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyIKJZKLRFBZXLNI-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.90
Rot. Bonds9

About benzyl 8,8-difluoro-2-oxononanoate

benzyl 8,8-difluoro-2-oxononanoate (PubChem CID 134392727) has the molecular formula C16H20F2O3 and a molecular weight of 298.33 g/mol. Its IUPAC name is benzyl 8,8-difluoro-2-oxononanoate.

Molecular Properties

Compound Namebenzyl 8,8-difluoro-2-oxononanoate
PubChem CID134392727
Molecular FormulaC16H20F2O3
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Namebenzyl 8,8-difluoro-2-oxononanoate
SMILESCC(F)(F)CCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20F2O3/c1-16(17,18)11-7-3-6-10-14(19)15(20)21-12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3
InChIKeyIKJZKLRFBZXLNI-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
CID 18939208
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
CID 134392613

Frequently Asked Questions

What is the IUPAC name of benzyl 8,8-difluoro-2-oxononanoate?
The IUPAC name of benzyl 8,8-difluoro-2-oxononanoate (CID 134392727) is benzyl 8,8-difluoro-2-oxononanoate.
What is the SMILES notation for benzyl 8,8-difluoro-2-oxononanoate?
The canonical SMILES for benzyl 8,8-difluoro-2-oxononanoate is CC(F)(F)CCCCCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 8,8-difluoro-2-oxononanoate?
The InChIKey is IKJZKLRFBZXLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O3/c1-16(17,18)11-7-3-6-10-14(19)15(20)21-12-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3.
What are the key properties of benzyl 8,8-difluoro-2-oxononanoate?
benzyl 8,8-difluoro-2-oxononanoate has a molecular weight of 298.33 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8,8-difluoro-2-oxononanoate is sourced from PubChem (CID 134392727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).